(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate;3-[(4-methylpiperazin-1-yl)methyl]benzoic acid

C92H104F8N10O9 — CID 159240974

IUPAC(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate;3-[(4-methylpiperazin-1-yl)methyl]benzoic acid
SMILESCN1CCN(Cc2cccc(C(=O)O)c2)CC1.Cc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)Nc2ccc(CO)c(C(F)(F)F)c2)[C@@H]1c1ccc(NC2CCCC2)cc1.Cc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)Nc2ccc(COC(=O)c3cccc(CN4CCN(C)CC4)c3)c(C(F)(F)F)c2)[C@@H]1c1ccc(NC2CCCC2)cc1
InChIInChI=1S/C46H51F4N5O4.C33H35F4N3O3.C13H18N2O2/c1-30-8-5-14-40(47)41(30)44(57)55-21-7-13-38(42(55)32-15-18-36(19-16-32)51-35-11-3-4-12-35)43(56)52-37-20-17-34(39(27-37)46(48,49)50)29-59-45(58)33-10-6-9-31(26-33)28-54-24-22-53(2)23-25-54;1-20-6-4-10-28(34)29(20)32(43)40-17-5-9-26(30(40)21-11-14-24(15-12-21)38-23-7-2-3-8-23)31(42)39-25-16-13-22(19-41)27(18-25)33(35,36)37;1-14-5-7-15(8-6-14)10-11-3-2-4-12(9-11)13(16)17/h5-6,8-10,14-20,26-27,35,38,42,51H,3-4,7,11-13,21-25,28-29H2,1-2H3,(H,52,56);4,6,10-16,18,23,26,30,38,41H,2-3,5,7-9,17,19H2,1H3,(H,39,42);2-4,9H,5-8,10H2,1H3,(H,16,17)/t38-,42-;26-,30-;/m00./s1
InChIKeyKUCASIAMPGIDCM-RBHJKVMSSA-N
MW1645.89 g/mol
LogP17.21
Rot. Bonds21

About (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate;3-[(4-methylpiperazin-1-yl)methyl]benzoic acid

(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate;3-[(4-methylpiperazin-1-yl)methyl]benzoic acid (PubChem CID 159240974) has the molecular formula C92H104F8N10O9 and a molecular weight of 1645.89 g/mol. Its IUPAC name is (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate;3-[(4-methylpiperazin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate;3-[(4-methylpiperazin-1-yl)methyl]benzoic acid
PubChem CID159240974
Molecular FormulaC92H104F8N10O9
Molecular Weight1645.89 g/mol
Exact Mass1644.79
IUPAC Name(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate;3-[(4-methylpiperazin-1-yl)methyl]benzoic acid
SMILESCN1CCN(Cc2cccc(C(=O)O)c2)CC1.Cc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)Nc2ccc(CO)c(C(F)(F)F)c2)[C@@H]1c1ccc(NC2CCCC2)cc1.Cc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)Nc2ccc(COC(=O)c3cccc(CN4CCN(C)CC4)c3)c(C(F)(F)F)c2)[C@@H]1c1ccc(NC2CCCC2)cc1
InChIInChI=1S/C46H51F4N5O4.C33H35F4N3O3.C13H18N2O2/c1-30-8-5-14-40(47)41(30)44(57)55-21-7-13-38(42(55)32-15-18-36(19-16-32)51-35-11-3-4-12-35)43(56)52-37-20-17-34(39(27-37)46(48,49)50)29-59-45(58)33-10-6-9-31(26-33)28-54-24-22-53(2)23-25-54;1-20-6-4-10-28(34)29(20)32(43)40-17-5-9-26(30(40)21-11-14-24(15-12-21)38-23-7-2-3-8-23)31(42)39-25-16-13-22(19-41)27(18-25)33(35,36)37;1-14-5-7-15(8-6-14)10-11-3-2-4-12(9-11)13(16)17/h5-6,8-10,14-20,26-27,35,38,42,51H,3-4,7,11-13,21-25,28-29H2,1-2H3,(H,52,56);4,6,10-16,18,23,26,30,38,41H,2-3,5,7-9,17,19H2,1H3,(H,39,42);2-4,9H,5-8,10H2,1H3,(H,16,17)/t38-,42-;26-,30-;/m00./s1
InChIKeyKUCASIAMPGIDCM-RBHJKVMSSA-N
XLogP17.21
TPSA219.67 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001645.89
LogP ≤ 517.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate;3-[(4-methylpiperazin-1-yl)methyl]benzoic acid with MolForge

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Related Compounds

4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)benzoic acid
CID 58506540
4-[[2-[4-(Cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)benzoic acid
CID 76807576
benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-2-oxo-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-1-yl]ethyl]carbamate;2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carboxylic acid
CID 123348953
4-[[(2R)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)benzoic acid
CID 129084783
[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate
CID 130476150
[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoate
CID 130476151
2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2R)-2-aminopropanoate
CID 130476157
[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate
CID 130476160
2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2R)-2-amino-3-methylbutanoate
CID 130476162
[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2R)-2-amino-3-methylbutanoate
CID 130476163
2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2R)-2-[(2-aminoacetyl)amino]-3-methylbutanoate
CID 130476165
[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl 2-aminoacetate
CID 130476173

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate;3-[(4-methylpiperazin-1-yl)methyl]benzoic acid?
The IUPAC name of (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate;3-[(4-methylpiperazin-1-yl)methyl]benzoic acid (CID 159240974) is (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate;3-[(4-methylpiperazin-1-yl)methyl]benzoic acid.
What is the SMILES notation for (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate;3-[(4-methylpiperazin-1-yl)methyl]benzoic acid?
The canonical SMILES for (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate;3-[(4-methylpiperazin-1-yl)methyl]benzoic acid is CN1CCN(Cc2cccc(C(=O)O)c2)CC1.Cc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)Nc2ccc(CO)c(C(F)(F)F)c2)[C@@H]1c1ccc(NC2CCCC2)cc1.Cc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)Nc2ccc(COC(=O)c3cccc(CN4CCN(C)CC4)c3)c(C(F)(F)F)c2)[C@@H]1c1ccc(NC2CCCC2)cc1.
What is the InChIKey of (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate;3-[(4-methylpiperazin-1-yl)methyl]benzoic acid?
The InChIKey is KUCASIAMPGIDCM-RBHJKVMSSA-N. The full InChI is InChI=1S/C46H51F4N5O4.C33H35F4N3O3.C13H18N2O2/c1-30-8-5-14-40(47)41(30)44(57)55-21-7-13-38(42(55)32-15-18-36(19-16-32)51-35-11-3-4-12-35)43(56)52-37-20-17-34(39(27-37)46(48,49)50)29-59-45(58)33-10-6-9-31(26-33)28-54-24-22-53(2)23-25-54;1-20-6-4-10-28(34)29(20)32(43)40-17-5-9-26(30(40)21-11-14-24(15-12-21)38-23-7-2-3-8-23)31(42)39-25-16-13-22(19-41)27(18-25)33(35,36)37;1-14-5-7-15(8-6-14)10-11-3-2-4-12(9-11)13(16)17/h5-6,8-10,14-20,26-27,35,38,42,51H,3-4,7,11-13,21-25,28-29H2,1-2H3,(H,52,56);4,6,10-16,18,23,26,30,38,41H,2-3,5,7-9,17,19H2,1H3,(H,39,42);2-4,9H,5-8,10H2,1H3,(H,16,17)/t38-,42-;26-,30-;/m00./s1.
What are the key properties of (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate;3-[(4-methylpiperazin-1-yl)methyl]benzoic acid?
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate;3-[(4-methylpiperazin-1-yl)methyl]benzoic acid has a molecular weight of 1645.89 g/mol, XLogP of 17.21, 21 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate;3-[(4-methylpiperazin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 159240974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).