N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-2-methyl-2H-pyridine-1-carboxamide

C35H38F7N5O3 — CID 169284012

IUPACN-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-2-methyl-2H-pyridine-1-carboxamide
SMILESCC1C=CC=CN1C(=O)NC1CCC(C(=O)N2C[C@@H](N(C)C(=O)N(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C35H38F7N5O3/c1-21-6-4-5-15-47(21)32(49)43-27-13-9-23(10-14-27)31(48)46-19-29(22-7-11-26(36)12-8-22)30(20-46)45(3)33(50)44(2)28-17-24(34(37,38)39)16-25(18-28)35(40,41)42/h4-8,11-12,15-18,21,23,27,29-30H,9-10,13-14,19-20H2,1-3H3,(H,43,49)/t21?,23?,27?,29-,30+/m0/s1
InChIKeyFYJDWHCPGVMVEB-YYFAHPNDSA-N
MW709.71 g/mol
LogP7.39
Rot. Bonds5

About N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-2-methyl-2H-pyridine-1-carboxamide

N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-2-methyl-2H-pyridine-1-carboxamide (PubChem CID 169284012) has the molecular formula C35H38F7N5O3 and a molecular weight of 709.71 g/mol. Its IUPAC name is N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-2-methyl-2H-pyridine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-2-methyl-2H-pyridine-1-carboxamide
PubChem CID169284012
Molecular FormulaC35H38F7N5O3
Molecular Weight709.71 g/mol
Exact Mass709.29
IUPAC NameN-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-2-methyl-2H-pyridine-1-carboxamide
SMILESCC1C=CC=CN1C(=O)NC1CCC(C(=O)N2C[C@@H](N(C)C(=O)N(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C35H38F7N5O3/c1-21-6-4-5-15-47(21)32(49)43-27-13-9-23(10-14-27)31(48)46-19-29(22-7-11-26(36)12-8-22)30(20-46)45(3)33(50)44(2)28-17-24(34(37,38)39)16-25(18-28)35(40,41)42/h4-8,11-12,15-18,21,23,27,29-30H,9-10,13-14,19-20H2,1-3H3,(H,43,49)/t21?,23?,27?,29-,30+/m0/s1
InChIKeyFYJDWHCPGVMVEB-YYFAHPNDSA-N
XLogP7.39
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.71
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-2-methyl-2H-pyridine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]carbamate
CID 73265454
1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[4-(ethylcarbamoylamino)cyclohexanecarbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 123244021
1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[4-[[ethyl(methyl)carbamoyl]amino]cyclohexanecarbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 123699565
1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[4-(4,4-difluoropiperidine-1-carbonyl)cyclohexanecarbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 123164268
methyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate
CID 87318339
tert-butyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate
CID 87317701
1-[3-chloro-5-(trifluoromethyl)phenyl]-3-[(3S,4R)-1-(4,4-difluorocyclohexanecarbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 86655892
1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[1-(2-cyanoacetyl)piperidine-4-carbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 123740372
1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4,4-difluorocyclohexanecarbonyl)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 123876134
1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[4-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)cyclohexanecarbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 123477714
1-[1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea
CID 123192329
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-(1,1-dihydroxythiane-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea
CID 87319295

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-2-methyl-2H-pyridine-1-carboxamide?
The IUPAC name of N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-2-methyl-2H-pyridine-1-carboxamide (CID 169284012) is N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-2-methyl-2H-pyridine-1-carboxamide.
What is the SMILES notation for N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-2-methyl-2H-pyridine-1-carboxamide?
The canonical SMILES for N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-2-methyl-2H-pyridine-1-carboxamide is CC1C=CC=CN1C(=O)NC1CCC(C(=O)N2C[C@@H](N(C)C(=O)N(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](c3ccc(F)cc3)C2)CC1.
What is the InChIKey of N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-2-methyl-2H-pyridine-1-carboxamide?
The InChIKey is FYJDWHCPGVMVEB-YYFAHPNDSA-N. The full InChI is InChI=1S/C35H38F7N5O3/c1-21-6-4-5-15-47(21)32(49)43-27-13-9-23(10-14-27)31(48)46-19-29(22-7-11-26(36)12-8-22)30(20-46)45(3)33(50)44(2)28-17-24(34(37,38)39)16-25(18-28)35(40,41)42/h4-8,11-12,15-18,21,23,27,29-30H,9-10,13-14,19-20H2,1-3H3,(H,43,49)/t21?,23?,27?,29-,30+/m0/s1.
What are the key properties of N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-2-methyl-2H-pyridine-1-carboxamide?
N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-2-methyl-2H-pyridine-1-carboxamide has a molecular weight of 709.71 g/mol, XLogP of 7.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-2-methyl-2H-pyridine-1-carboxamide is sourced from PubChem (CID 169284012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).