N-[(3S,4R)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)-3-phenylpiperidin-4-yl]-1,3-dimethyl-4-(trifluoromethyl)pyrazole-5-carboxamide

C29H31F3N6O3 — CID 134279048

IUPACN-[(3S,4R)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)-3-phenylpiperidin-4-yl]-1,3-dimethyl-4-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1nc2c(C)cc(C(=O)N3CC[C@@H](NC(=O)c4c(C(F)(F)F)c(C)nn4C)[C@@H](c4ccccc4)C3)cc2n1C
InChIInChI=1S/C29H31F3N6O3/c1-16-13-19(14-22-24(16)34-28(41-5)36(22)3)27(40)38-12-11-21(20(15-38)18-9-7-6-8-10-18)33-26(39)25-23(29(30,31)32)17(2)35-37(25)4/h6-10,13-14,20-21H,11-12,15H2,1-5H3,(H,33,39)/t20-,21-/m1/s1
InChIKeyPBGGPPIUFOKWFU-NHCUHLMSSA-N
MW568.60 g/mol
LogP4.38
Rot. Bonds5

About N-[(3S,4R)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)-3-phenylpiperidin-4-yl]-1,3-dimethyl-4-(trifluoromethyl)pyrazole-5-carboxamide

N-[(3S,4R)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)-3-phenylpiperidin-4-yl]-1,3-dimethyl-4-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 134279048) has the molecular formula C29H31F3N6O3 and a molecular weight of 568.60 g/mol. Its IUPAC name is N-[(3S,4R)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)-3-phenylpiperidin-4-yl]-1,3-dimethyl-4-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)-3-phenylpiperidin-4-yl]-1,3-dimethyl-4-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID134279048
Molecular FormulaC29H31F3N6O3
Molecular Weight568.60 g/mol
Exact Mass568.24
IUPAC NameN-[(3S,4R)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)-3-phenylpiperidin-4-yl]-1,3-dimethyl-4-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1nc2c(C)cc(C(=O)N3CC[C@@H](NC(=O)c4c(C(F)(F)F)c(C)nn4C)[C@@H](c4ccccc4)C3)cc2n1C
InChIInChI=1S/C29H31F3N6O3/c1-16-13-19(14-22-24(16)34-28(41-5)36(22)3)27(40)38-12-11-21(20(15-38)18-9-7-6-8-10-18)33-26(39)25-23(29(30,31)32)17(2)35-37(25)4/h6-10,13-14,20-21H,11-12,15H2,1-5H3,(H,33,39)/t20-,21-/m1/s1
InChIKeyPBGGPPIUFOKWFU-NHCUHLMSSA-N
XLogP4.38
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.60
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)-3-phenylpiperidin-4-yl]-1,3-dimethyl-4-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[(3S,4R)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)-3-phenylpiperidin-4-yl]-1,3-dimethyl-4-(trifluoromethyl)pyrazole-5-carboxamide (CID 134279048) is N-[(3S,4R)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)-3-phenylpiperidin-4-yl]-1,3-dimethyl-4-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[(3S,4R)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)-3-phenylpiperidin-4-yl]-1,3-dimethyl-4-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[(3S,4R)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)-3-phenylpiperidin-4-yl]-1,3-dimethyl-4-(trifluoromethyl)pyrazole-5-carboxamide is COc1nc2c(C)cc(C(=O)N3CC[C@@H](NC(=O)c4c(C(F)(F)F)c(C)nn4C)[C@@H](c4ccccc4)C3)cc2n1C.
What is the InChIKey of N-[(3S,4R)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)-3-phenylpiperidin-4-yl]-1,3-dimethyl-4-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is PBGGPPIUFOKWFU-NHCUHLMSSA-N. The full InChI is InChI=1S/C29H31F3N6O3/c1-16-13-19(14-22-24(16)34-28(41-5)36(22)3)27(40)38-12-11-21(20(15-38)18-9-7-6-8-10-18)33-26(39)25-23(29(30,31)32)17(2)35-37(25)4/h6-10,13-14,20-21H,11-12,15H2,1-5H3,(H,33,39)/t20-,21-/m1/s1.
What are the key properties of N-[(3S,4R)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)-3-phenylpiperidin-4-yl]-1,3-dimethyl-4-(trifluoromethyl)pyrazole-5-carboxamide?
N-[(3S,4R)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)-3-phenylpiperidin-4-yl]-1,3-dimethyl-4-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 568.60 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)-3-phenylpiperidin-4-yl]-1,3-dimethyl-4-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 134279048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).