N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[5-[(2R)-2-(dimethylamino)butoxy]pyrimidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide;N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]oxy-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide;N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(3R,4S)-4-(dimethylamino)oxolan-3-yl]oxy-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide;(3R)-N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylbutoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]-3-hydroxypiperidine-1-carboxamide;(3S)-N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylbutoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]-3-hydroxypiperidine-1-carboxamide;N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylpropoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]pyrrolidine-1-carboxamide

C186H249Cl12N31O22 — CID 157188488

IUPACN-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[5-[(2R)-2-(dimethylamino)butoxy]pyrimidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide;N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]oxy-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide;N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(3R,4S)-4-(dimethylamino)oxolan-3-yl]oxy-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide;(3R)-N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylbutoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]-3-hydroxypiperidine-1-carboxamide;(3S)-N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylbutoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]-3-hydroxypiperidine-1-carboxamide;N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylpropoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]pyrrolidine-1-carboxamide
SMILESCC[C@H](COc1cccnc1C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)N2CCC[C@@H](O)C2)CC1)N1CCCC1.CC[C@H](COc1cccnc1C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)N2CCC[C@H](O)C2)CC1)N1CCCC1.CC[C@H](COc1cncnc1C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)N2CCCC2)CC1)N(C)C.CN(C)[C@@H]1COC[C@@H]1Oc1cccnc1C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)N2CCCC2)CC1.CN(C)[C@H]1COC[C@@H]1Oc1cccnc1C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)N2CCCC2)CC1.C[C@H](COc1cccnc1C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)N2CCCC2)CC1)N1CCCC1
InChIInChI=1S/2C33H45Cl2N5O4.C31H41Cl2N5O3.2C30H39Cl2N5O4.C29H40Cl2N6O3/c2*1-2-26(38-14-3-4-15-38)22-44-30-8-5-13-36-31(30)23-11-17-39(18-12-23)32(42)29(19-24-9-10-25(34)20-28(24)35)37-33(43)40-16-6-7-27(41)21-40;1-22(36-13-2-3-14-36)21-41-28-7-6-12-34-29(28)23-10-17-37(18-11-23)30(39)27(35-31(40)38-15-4-5-16-38)19-24-8-9-25(32)20-26(24)33;2*1-35(2)25-18-40-19-27(25)41-26-6-5-11-33-28(26)20-9-14-36(15-10-20)29(38)24(34-30(39)37-12-3-4-13-37)16-21-7-8-22(31)17-23(21)32;1-4-23(35(2)3)18-40-26-17-32-19-33-27(26)20-9-13-36(14-10-20)28(38)25(34-29(39)37-11-5-6-12-37)15-21-7-8-22(30)16-24(21)31/h2*5,8-10,13,20,23,26-27,29,41H,2-4,6-7,11-12,14-19,21-22H2,1H3,(H,37,43);6-9,12,20,22-23,27H,2-5,10-11,13-19,21H2,1H3,(H,35,40);2*5-8,11,17,20,24-25,27H,3-4,9-10,12-16,18-19H2,1-2H3,(H,34,39);7-8,16-17,19-20,23,25H,4-6,9-15,18H2,1-3H3,(H,34,39)/t26-,27+,29-;26-,27-,29-;22-,27-;24-,25+,27+;24-,25-,27+;23-,25-/m111111/s1
InChIKeyAPKKBHAAPXONRR-KJNUQWPMSA-N
MW3696.67 g/mol
LogP28.69
Rot. Bonds55

About N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[5-[(2R)-2-(dimethylamino)butoxy]pyrimidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide;N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]oxy-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide;N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(3R,4S)-4-(dimethylamino)oxolan-3-yl]oxy-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide;(3R)-N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylbutoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]-3-hydroxypiperidine-1-carboxamide;(3S)-N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylbutoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]-3-hydroxypiperidine-1-carboxamide;N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylpropoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]pyrrolidine-1-carboxamide

N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[5-[(2R)-2-(dimethylamino)butoxy]pyrimidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide;N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]oxy-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide;N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(3R,4S)-4-(dimethylamino)oxolan-3-yl]oxy-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide;(3R)-N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylbutoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]-3-hydroxypiperidine-1-carboxamide;(3S)-N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylbutoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]-3-hydroxypiperidine-1-carboxamide;N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylpropoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]pyrrolidine-1-carboxamide (PubChem CID 157188488) has the molecular formula C186H249Cl12N31O22 and a molecular weight of 3696.67 g/mol. Its IUPAC name is N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[5-[(2R)-2-(dimethylamino)butoxy]pyrimidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide;N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]oxy-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide;N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(3R,4S)-4-(dimethylamino)oxolan-3-yl]oxy-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide;(3R)-N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylbutoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]-3-hydroxypiperidine-1-carboxamide;(3S)-N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylbutoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]-3-hydroxypiperidine-1-carboxamide;N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylpropoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[5-[(2R)-2-(dimethylamino)butoxy]pyrimidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide;N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]oxy-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide;N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(3R,4S)-4-(dimethylamino)oxolan-3-yl]oxy-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide;(3R)-N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylbutoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]-3-hydroxypiperidine-1-carboxamide;(3S)-N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylbutoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]-3-hydroxypiperidine-1-carboxamide;N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylpropoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]pyrrolidine-1-carboxamide
PubChem CID157188488
Molecular FormulaC186H249Cl12N31O22
Molecular Weight3696.67 g/mol
Exact Mass3688.56
IUPAC NameN-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[5-[(2R)-2-(dimethylamino)butoxy]pyrimidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide;N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]oxy-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide;N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(3R,4S)-4-(dimethylamino)oxolan-3-yl]oxy-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide;(3R)-N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylbutoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]-3-hydroxypiperidine-1-carboxamide;(3S)-N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylbutoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]-3-hydroxypiperidine-1-carboxamide;N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylpropoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]pyrrolidine-1-carboxamide
SMILESCC[C@H](COc1cccnc1C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)N2CCC[C@@H](O)C2)CC1)N1CCCC1.CC[C@H](COc1cccnc1C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)N2CCC[C@H](O)C2)CC1)N1CCCC1.CC[C@H](COc1cncnc1C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)N2CCCC2)CC1)N(C)C.CN(C)[C@@H]1COC[C@@H]1Oc1cccnc1C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)N2CCCC2)CC1.CN(C)[C@H]1COC[C@@H]1Oc1cccnc1C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)N2CCCC2)CC1.C[C@H](COc1cccnc1C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)N2CCCC2)CC1)N1CCCC1
InChIInChI=1S/2C33H45Cl2N5O4.C31H41Cl2N5O3.2C30H39Cl2N5O4.C29H40Cl2N6O3/c2*1-2-26(38-14-3-4-15-38)22-44-30-8-5-13-36-31(30)23-11-17-39(18-12-23)32(42)29(19-24-9-10-25(34)20-28(24)35)37-33(43)40-16-6-7-27(41)21-40;1-22(36-13-2-3-14-36)21-41-28-7-6-12-34-29(28)23-10-17-37(18-11-23)30(39)27(35-31(40)38-15-4-5-16-38)19-24-8-9-25(32)20-26(24)33;2*1-35(2)25-18-40-19-27(25)41-26-6-5-11-33-28(26)20-9-14-36(15-10-20)29(38)24(34-30(39)37-12-3-4-13-37)16-21-7-8-22(31)17-23(21)32;1-4-23(35(2)3)18-40-26-17-32-19-33-27(26)20-9-13-36(14-10-20)28(38)25(34-29(39)37-11-5-6-12-37)15-21-7-8-22(30)16-24(21)31/h2*5,8-10,13,20,23,26-27,29,41H,2-4,6-7,11-12,14-19,21-22H2,1H3,(H,37,43);6-9,12,20,22-23,27H,2-5,10-11,13-19,21H2,1H3,(H,35,40);2*5-8,11,17,20,24-25,27H,3-4,9-10,12-16,18-19H2,1-2H3,(H,34,39);7-8,16-17,19-20,23,25H,4-6,9-15,18H2,1-3H3,(H,34,39)/t26-,27+,29-;26-,27-,29-;22-,27-;24-,25+,27+;24-,25-,27+;23-,25-/m111111/s1
InChIKeyAPKKBHAAPXONRR-KJNUQWPMSA-N
XLogP28.69
TPSA539.87 Ų
H-Bond Donors8
H-Bond Acceptors35
Rotatable Bonds55
Heavy Atoms251
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003696.67
LogP ≤ 528.69
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1035

Analyze N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[5-[(2R)-2-(dimethylamino)butoxy]pyrimidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide;N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]oxy-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide;N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(3R,4S)-4-(dimethylamino)oxolan-3-yl]oxy-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide;(3R)-N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylbutoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]-3-hydroxypiperidine-1-carboxamide;(3S)-N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylbutoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]-3-hydroxypiperidine-1-carboxamide;N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylpropoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]pyrrolidine-1-carboxamide with MolForge

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CID 162178482
CID 162178482
1-(4-Chloro-3-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]imidazolidin-2-one;1-(4-chloro-3-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea;1-(4-chloro-3-methylphenyl)-3-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]imidazolidin-2-one;1-(4-chloro-3-methylphenyl)-3-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]urea;1-(4-chloro-3-methylphenyl)-3-[4-(3-hydroxypropylamino)-6-methylpyrimidin-2-yl]imidazolidin-2-one;1-(4-chloro-3-methylphenyl)-3-[4-methyl-6-(pyridin-4-ylamino)pyrimidin-2-yl]urea;1-(4-chloro-3-methylphenyl)-3-(4-methyl-6-pyridin-3-yloxypyrimidin-2-yl)urea;1-(4-chloro-3-methylphenyl)-3-(4-methyl-6-pyridin-4-yloxypyrimidin-2-yl)urea
CID 163981536

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[5-[(2R)-2-(dimethylamino)butoxy]pyrimidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide;N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]oxy-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide;N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(3R,4S)-4-(dimethylamino)oxolan-3-yl]oxy-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide;(3R)-N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylbutoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]-3-hydroxypiperidine-1-carboxamide;(3S)-N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylbutoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]-3-hydroxypiperidine-1-carboxamide;N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylpropoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[5-[(2R)-2-(dimethylamino)butoxy]pyrimidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide;N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]oxy-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide;N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(3R,4S)-4-(dimethylamino)oxolan-3-yl]oxy-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide;(3R)-N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylbutoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]-3-hydroxypiperidine-1-carboxamide;(3S)-N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylbutoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]-3-hydroxypiperidine-1-carboxamide;N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylpropoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]pyrrolidine-1-carboxamide (CID 157188488) is N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[5-[(2R)-2-(dimethylamino)butoxy]pyrimidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide;N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]oxy-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide;N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(3R,4S)-4-(dimethylamino)oxolan-3-yl]oxy-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide;(3R)-N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylbutoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]-3-hydroxypiperidine-1-carboxamide;(3S)-N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylbutoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]-3-hydroxypiperidine-1-carboxamide;N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylpropoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[5-[(2R)-2-(dimethylamino)butoxy]pyrimidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide;N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]oxy-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide;N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(3R,4S)-4-(dimethylamino)oxolan-3-yl]oxy-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide;(3R)-N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylbutoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]-3-hydroxypiperidine-1-carboxamide;(3S)-N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylbutoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]-3-hydroxypiperidine-1-carboxamide;N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylpropoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[5-[(2R)-2-(dimethylamino)butoxy]pyrimidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide;N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]oxy-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide;N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(3R,4S)-4-(dimethylamino)oxolan-3-yl]oxy-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide;(3R)-N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylbutoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]-3-hydroxypiperidine-1-carboxamide;(3S)-N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylbutoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]-3-hydroxypiperidine-1-carboxamide;N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylpropoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]pyrrolidine-1-carboxamide is CC[C@H](COc1cccnc1C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)N2CCC[C@@H](O)C2)CC1)N1CCCC1.CC[C@H](COc1cccnc1C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)N2CCC[C@H](O)C2)CC1)N1CCCC1.CC[C@H](COc1cncnc1C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)N2CCCC2)CC1)N(C)C.CN(C)[C@@H]1COC[C@@H]1Oc1cccnc1C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)N2CCCC2)CC1.CN(C)[C@H]1COC[C@@H]1Oc1cccnc1C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)N2CCCC2)CC1.C[C@H](COc1cccnc1C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)N2CCCC2)CC1)N1CCCC1.
What is the InChIKey of N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[5-[(2R)-2-(dimethylamino)butoxy]pyrimidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide;N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]oxy-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide;N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(3R,4S)-4-(dimethylamino)oxolan-3-yl]oxy-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide;(3R)-N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylbutoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]-3-hydroxypiperidine-1-carboxamide;(3S)-N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylbutoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]-3-hydroxypiperidine-1-carboxamide;N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylpropoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]pyrrolidine-1-carboxamide?
The InChIKey is APKKBHAAPXONRR-KJNUQWPMSA-N. The full InChI is InChI=1S/2C33H45Cl2N5O4.C31H41Cl2N5O3.2C30H39Cl2N5O4.C29H40Cl2N6O3/c2*1-2-26(38-14-3-4-15-38)22-44-30-8-5-13-36-31(30)23-11-17-39(18-12-23)32(42)29(19-24-9-10-25(34)20-28(24)35)37-33(43)40-16-6-7-27(41)21-40;1-22(36-13-2-3-14-36)21-41-28-7-6-12-34-29(28)23-10-17-37(18-11-23)30(39)27(35-31(40)38-15-4-5-16-38)19-24-8-9-25(32)20-26(24)33;2*1-35(2)25-18-40-19-27(25)41-26-6-5-11-33-28(26)20-9-14-36(15-10-20)29(38)24(34-30(39)37-12-3-4-13-37)16-21-7-8-22(31)17-23(21)32;1-4-23(35(2)3)18-40-26-17-32-19-33-27(26)20-9-13-36(14-10-20)28(38)25(34-29(39)37-11-5-6-12-37)15-21-7-8-22(30)16-24(21)31/h2*5,8-10,13,20,23,26-27,29,41H,2-4,6-7,11-12,14-19,21-22H2,1H3,(H,37,43);6-9,12,20,22-23,27H,2-5,10-11,13-19,21H2,1H3,(H,35,40);2*5-8,11,17,20,24-25,27H,3-4,9-10,12-16,18-19H2,1-2H3,(H,34,39);7-8,16-17,19-20,23,25H,4-6,9-15,18H2,1-3H3,(H,34,39)/t26-,27+,29-;26-,27-,29-;22-,27-;24-,25+,27+;24-,25-,27+;23-,25-/m111111/s1.
What are the key properties of N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[5-[(2R)-2-(dimethylamino)butoxy]pyrimidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide;N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]oxy-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide;N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(3R,4S)-4-(dimethylamino)oxolan-3-yl]oxy-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide;(3R)-N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylbutoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]-3-hydroxypiperidine-1-carboxamide;(3S)-N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylbutoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]-3-hydroxypiperidine-1-carboxamide;N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylpropoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]pyrrolidine-1-carboxamide?
N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[5-[(2R)-2-(dimethylamino)butoxy]pyrimidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide;N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]oxy-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide;N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(3R,4S)-4-(dimethylamino)oxolan-3-yl]oxy-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide;(3R)-N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylbutoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]-3-hydroxypiperidine-1-carboxamide;(3S)-N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylbutoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]-3-hydroxypiperidine-1-carboxamide;N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylpropoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]pyrrolidine-1-carboxamide has a molecular weight of 3696.67 g/mol, XLogP of 28.69, 55 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[5-[(2R)-2-(dimethylamino)butoxy]pyrimidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide;N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]oxy-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide;N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(3R,4S)-4-(dimethylamino)oxolan-3-yl]oxy-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide;(3R)-N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylbutoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]-3-hydroxypiperidine-1-carboxamide;(3S)-N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylbutoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]-3-hydroxypiperidine-1-carboxamide;N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[3-[(2R)-2-pyrrolidin-1-ylpropoxy]-2-pyridinyl]piperidin-1-yl]propan-2-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 157188488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).