N-[1-[1-[6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;[6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone;1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone;1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone;1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone

C164H206Cl12F6N28O17S — CID 161308587

IUPACN-[1-[1-[6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;[6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone;1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone;1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone;1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2nc(Cc3ccc(Cl)c(Cl)c3)c(C)c(C(=O)N3CCC(N[C@@H]4CCOC[C@@H]4F)CC3)n2)CC1.CC(=O)N1CCC(c2nc(Cc3ccc(Cl)c(Cl)c3)c(C)c(C(=O)N3CCC(N[C@H]4CCOC[C@H]4F)CC3)n2)CC1.CO[C@@H]1COCC[C@@H]1NC1CCN(C(=O)c2nc(C3CCN(C(C)=O)CC3)nc(Cc3ccc(Cl)c(Cl)c3)c2C)CC1.Cc1c(Cc2ccc(Cl)c(Cl)c2)nc(CF)nc1C(=O)N1CCC(N2CCC(N(C)S(C)(=O)=O)CC2)CC1.Cc1c(Cc2ccc(Cl)c(Cl)c2)nc(CF)nc1C(=O)N1CCC(N2CCOCC2)CC1.Cc1c(Cc2ccc(Cl)c(Cl)c2)nc(CF)nc1C(=O)N1CCC(N[C@@H]2CCOC[C@@H]2F)CC1
InChIInChI=1S/C31H41Cl2N5O4.2C30H38Cl2FN5O3.C26H34Cl2FN5O3S.C24H28Cl2F2N4O2.C23H27Cl2FN4O2/c1-19-27(17-21-4-5-24(32)25(33)16-21)35-30(22-6-11-37(12-7-22)20(2)39)36-29(19)31(40)38-13-8-23(9-14-38)34-26-10-15-42-18-28(26)41-3;2*1-18-27(16-20-3-4-23(31)24(32)15-20)35-29(21-5-10-37(11-6-21)19(2)39)36-28(18)30(40)38-12-7-22(8-13-38)34-26-9-14-41-17-25(26)33;1-17-23(15-18-4-5-21(27)22(28)14-18)30-24(16-29)31-25(17)26(35)34-12-8-20(9-13-34)33-10-6-19(7-11-33)32(2)38(3,36)37;1-14-21(11-15-2-3-17(25)18(26)10-15)30-22(12-27)31-23(14)24(33)32-7-4-16(5-8-32)29-20-6-9-34-13-19(20)28;1-15-20(13-16-2-3-18(24)19(25)12-16)27-21(14-26)28-22(15)23(31)30-6-4-17(5-7-30)29-8-10-32-11-9-29/h4-5,16,22-23,26,28,34H,6-15,17-18H2,1-3H3;2*3-4,15,21-22,25-26,34H,5-14,16-17H2,1-2H3;4-5,14,19-20H,6-13,15-16H2,1-3H3;2-3,10,16,19-20,29H,4-9,11-13H2,1H3;2-3,12,17H,4-11,13-14H2,1H3/t26-,28+;2*25-,26+;;19-,20+;/m010.0./s1
InChIKeyVIOXIUSDGNDQAP-FGBKNJCQSA-N
MW3413.12 g/mol
LogP26.54
Rot. Bonds37

About N-[1-[1-[6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;[6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone;1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone;1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone;1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone

N-[1-[1-[6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;[6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone;1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone;1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone;1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone (PubChem CID 161308587) has the molecular formula C164H206Cl12F6N28O17S and a molecular weight of 3413.12 g/mol. Its IUPAC name is N-[1-[1-[6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;[6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone;1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone;1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone;1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound NameN-[1-[1-[6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;[6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone;1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone;1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone;1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone
PubChem CID161308587
Molecular FormulaC164H206Cl12F6N28O17S
Molecular Weight3413.12 g/mol
Exact Mass3405.20
IUPAC NameN-[1-[1-[6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;[6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone;1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone;1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone;1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2nc(Cc3ccc(Cl)c(Cl)c3)c(C)c(C(=O)N3CCC(N[C@@H]4CCOC[C@@H]4F)CC3)n2)CC1.CC(=O)N1CCC(c2nc(Cc3ccc(Cl)c(Cl)c3)c(C)c(C(=O)N3CCC(N[C@H]4CCOC[C@H]4F)CC3)n2)CC1.CO[C@@H]1COCC[C@@H]1NC1CCN(C(=O)c2nc(C3CCN(C(C)=O)CC3)nc(Cc3ccc(Cl)c(Cl)c3)c2C)CC1.Cc1c(Cc2ccc(Cl)c(Cl)c2)nc(CF)nc1C(=O)N1CCC(N2CCC(N(C)S(C)(=O)=O)CC2)CC1.Cc1c(Cc2ccc(Cl)c(Cl)c2)nc(CF)nc1C(=O)N1CCC(N2CCOCC2)CC1.Cc1c(Cc2ccc(Cl)c(Cl)c2)nc(CF)nc1C(=O)N1CCC(N[C@@H]2CCOC[C@@H]2F)CC1
InChIInChI=1S/C31H41Cl2N5O4.2C30H38Cl2FN5O3.C26H34Cl2FN5O3S.C24H28Cl2F2N4O2.C23H27Cl2FN4O2/c1-19-27(17-21-4-5-24(32)25(33)16-21)35-30(22-6-11-37(12-7-22)20(2)39)36-29(19)31(40)38-13-8-23(9-14-38)34-26-10-15-42-18-28(26)41-3;2*1-18-27(16-20-3-4-23(31)24(32)15-20)35-29(21-5-10-37(11-6-21)19(2)39)36-28(18)30(40)38-12-7-22(8-13-38)34-26-9-14-41-17-25(26)33;1-17-23(15-18-4-5-21(27)22(28)14-18)30-24(16-29)31-25(17)26(35)34-12-8-20(9-13-34)33-10-6-19(7-11-33)32(2)38(3,36)37;1-14-21(11-15-2-3-17(25)18(26)10-15)30-22(12-27)31-23(14)24(33)32-7-4-16(5-8-32)29-20-6-9-34-13-19(20)28;1-15-20(13-16-2-3-18(24)19(25)12-16)27-21(14-26)28-22(15)23(31)30-6-4-17(5-7-30)29-8-10-32-11-9-29/h4-5,16,22-23,26,28,34H,6-15,17-18H2,1-3H3;2*3-4,15,21-22,25-26,34H,5-14,16-17H2,1-2H3;4-5,14,19-20H,6-13,15-16H2,1-3H3;2-3,10,16,19-20,29H,4-9,11-13H2,1H3;2-3,12,17H,4-11,13-14H2,1H3/t26-,28+;2*25-,26+;;19-,20+;/m010.0./s1
InChIKeyVIOXIUSDGNDQAP-FGBKNJCQSA-N
XLogP26.54
TPSA484.83 Ų
H-Bond Donors4
H-Bond Acceptors35
Rotatable Bonds37
Heavy Atoms228
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003413.12
LogP ≤ 526.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1035

Analyze N-[1-[1-[6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;[6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone;1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone;1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone;1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;[6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone;1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone;1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone;1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of N-[1-[1-[6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;[6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone;1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone;1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone;1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone (CID 161308587) is N-[1-[1-[6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;[6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone;1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone;1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone;1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for N-[1-[1-[6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;[6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone;1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone;1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone;1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for N-[1-[1-[6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;[6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone;1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone;1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone;1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2nc(Cc3ccc(Cl)c(Cl)c3)c(C)c(C(=O)N3CCC(N[C@@H]4CCOC[C@@H]4F)CC3)n2)CC1.CC(=O)N1CCC(c2nc(Cc3ccc(Cl)c(Cl)c3)c(C)c(C(=O)N3CCC(N[C@H]4CCOC[C@H]4F)CC3)n2)CC1.CO[C@@H]1COCC[C@@H]1NC1CCN(C(=O)c2nc(C3CCN(C(C)=O)CC3)nc(Cc3ccc(Cl)c(Cl)c3)c2C)CC1.Cc1c(Cc2ccc(Cl)c(Cl)c2)nc(CF)nc1C(=O)N1CCC(N2CCC(N(C)S(C)(=O)=O)CC2)CC1.Cc1c(Cc2ccc(Cl)c(Cl)c2)nc(CF)nc1C(=O)N1CCC(N2CCOCC2)CC1.Cc1c(Cc2ccc(Cl)c(Cl)c2)nc(CF)nc1C(=O)N1CCC(N[C@@H]2CCOC[C@@H]2F)CC1.
What is the InChIKey of N-[1-[1-[6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;[6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone;1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone;1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone;1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone?
The InChIKey is VIOXIUSDGNDQAP-FGBKNJCQSA-N. The full InChI is InChI=1S/C31H41Cl2N5O4.2C30H38Cl2FN5O3.C26H34Cl2FN5O3S.C24H28Cl2F2N4O2.C23H27Cl2FN4O2/c1-19-27(17-21-4-5-24(32)25(33)16-21)35-30(22-6-11-37(12-7-22)20(2)39)36-29(19)31(40)38-13-8-23(9-14-38)34-26-10-15-42-18-28(26)41-3;2*1-18-27(16-20-3-4-23(31)24(32)15-20)35-29(21-5-10-37(11-6-21)19(2)39)36-28(18)30(40)38-12-7-22(8-13-38)34-26-9-14-41-17-25(26)33;1-17-23(15-18-4-5-21(27)22(28)14-18)30-24(16-29)31-25(17)26(35)34-12-8-20(9-13-34)33-10-6-19(7-11-33)32(2)38(3,36)37;1-14-21(11-15-2-3-17(25)18(26)10-15)30-22(12-27)31-23(14)24(33)32-7-4-16(5-8-32)29-20-6-9-34-13-19(20)28;1-15-20(13-16-2-3-18(24)19(25)12-16)27-21(14-26)28-22(15)23(31)30-6-4-17(5-7-30)29-8-10-32-11-9-29/h4-5,16,22-23,26,28,34H,6-15,17-18H2,1-3H3;2*3-4,15,21-22,25-26,34H,5-14,16-17H2,1-2H3;4-5,14,19-20H,6-13,15-16H2,1-3H3;2-3,10,16,19-20,29H,4-9,11-13H2,1H3;2-3,12,17H,4-11,13-14H2,1H3/t26-,28+;2*25-,26+;;19-,20+;/m010.0./s1.
What are the key properties of N-[1-[1-[6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;[6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone;1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone;1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone;1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone?
N-[1-[1-[6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;[6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone;1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone;1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone;1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone has a molecular weight of 3413.12 g/mol, XLogP of 26.54, 37 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;[6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone;1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone;1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone;1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 161308587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).