(4R)-2-[3-[benzenesulfonyl-[(5-chloro-4-cyclopropyl-4-methylcyclohexa-1,5-dien-1-yl)methyl]amino]-1-bicyclo[1.1.1]pentanyl]-N,5,5-trimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide

C32H40ClF3N4O3S — CID 153388127

IUPAC(4R)-2-[3-[benzenesulfonyl-[(5-chloro-4-cyclopropyl-4-methylcyclohexa-1,5-dien-1-yl)methyl]amino]-1-bicyclo[1.1.1]pentanyl]-N,5,5-trimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide
SMILESCN(CCC(F)(F)F)C(=O)[C@@H]1N=C(C23CC(N(CC4=CCC(C)(C5CC5)C(Cl)=C4)S(=O)(=O)c4ccccc4)(C2)C3)NC1(C)C
InChIInChI=1S/C32H40ClF3N4O3S/c1-28(2)25(26(41)39(4)15-14-32(34,35)36)37-27(38-28)30-18-31(19-30,20-30)40(44(42,43)23-8-6-5-7-9-23)17-21-12-13-29(3,22-10-11-22)24(33)16-21/h5-9,12,16,22,25H,10-11,13-15,17-20H2,1-4H3,(H,37,38)/t25-,29?,30?,31?/m0/s1
InChIKeyXKJMCQHSCMDPCR-ANJFVIIWSA-N
MW653.21 g/mol
LogP6.03
Rot. Bonds10

About (4R)-2-[3-[benzenesulfonyl-[(5-chloro-4-cyclopropyl-4-methylcyclohexa-1,5-dien-1-yl)methyl]amino]-1-bicyclo[1.1.1]pentanyl]-N,5,5-trimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide

(4R)-2-[3-[benzenesulfonyl-[(5-chloro-4-cyclopropyl-4-methylcyclohexa-1,5-dien-1-yl)methyl]amino]-1-bicyclo[1.1.1]pentanyl]-N,5,5-trimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide (PubChem CID 153388127) has the molecular formula C32H40ClF3N4O3S and a molecular weight of 653.21 g/mol. Its IUPAC name is (4R)-2-[3-[benzenesulfonyl-[(5-chloro-4-cyclopropyl-4-methylcyclohexa-1,5-dien-1-yl)methyl]amino]-1-bicyclo[1.1.1]pentanyl]-N,5,5-trimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide.

Molecular Properties

Compound Name(4R)-2-[3-[benzenesulfonyl-[(5-chloro-4-cyclopropyl-4-methylcyclohexa-1,5-dien-1-yl)methyl]amino]-1-bicyclo[1.1.1]pentanyl]-N,5,5-trimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide
PubChem CID153388127
Molecular FormulaC32H40ClF3N4O3S
Molecular Weight653.21 g/mol
Exact Mass652.25
IUPAC Name(4R)-2-[3-[benzenesulfonyl-[(5-chloro-4-cyclopropyl-4-methylcyclohexa-1,5-dien-1-yl)methyl]amino]-1-bicyclo[1.1.1]pentanyl]-N,5,5-trimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide
SMILESCN(CCC(F)(F)F)C(=O)[C@@H]1N=C(C23CC(N(CC4=CCC(C)(C5CC5)C(Cl)=C4)S(=O)(=O)c4ccccc4)(C2)C3)NC1(C)C
InChIInChI=1S/C32H40ClF3N4O3S/c1-28(2)25(26(41)39(4)15-14-32(34,35)36)37-27(38-28)30-18-31(19-30,20-30)40(44(42,43)23-8-6-5-7-9-23)17-21-12-13-29(3,22-10-11-22)24(33)16-21/h5-9,12,16,22,25H,10-11,13-15,17-20H2,1-4H3,(H,37,38)/t25-,29?,30?,31?/m0/s1
InChIKeyXKJMCQHSCMDPCR-ANJFVIIWSA-N
XLogP6.03
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.21
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4R)-2-[3-[benzenesulfonyl-[(5-chloro-4-cyclopropyl-4-methylcyclohexa-1,5-dien-1-yl)methyl]amino]-1-bicyclo[1.1.1]pentanyl]-N,5,5-trimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide with MolForge

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Related Compounds

N-[(4-chloro-3-fluorophenyl)methyl]-N-[3-[(4R)-4-(4-fluoro-4-methylpentanoyl)-5,5-dimethyl-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]benzenesulfonamide
CID 158398937
N-[(4-chloro-3-fluorophenyl)methyl]-N-[3-[(4R)-5,5-dimethyl-4-(5,5,5-trifluoro-3,3-dimethylpentanoyl)-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]benzenesulfonamide
CID 157472023
N-[(4-chloro-3-fluorophenyl)methyl]-N-[3-[(4R)-5,5-dimethyl-4-(piperidine-1-carbonyl)-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]benzenesulfonamide
CID 146294125
(4R)-2-[3-[benzenesulfonyl-[(4-chloro-3-fluorophenyl)methyl]amino]-1-bicyclo[1.1.1]pentanyl]-N-cyclopropyl-5,5-dimethyl-1,4-dihydroimidazole-4-carboxamide
CID 166725318
(4R)-2-[3-[benzenesulfonyl-[(4-chloro-3-fluorophenyl)methyl]amino]-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-N-(1-methylcyclobutyl)-1,4-dihydroimidazole-4-carboxamide
CID 166725389
(4R)-2-[3-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide
CID 166725131
N-[3-[(4R)-4-(3-azabicyclo[3.1.0]hexane-3-carbonyl)-5,5-dimethyl-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-N-[(4-chloro-3-fluorophenyl)methyl]benzenesulfonamide
CID 161022169
(4R)-2-[3-[(4-chlorophenyl)methyl-(furan-2-ylsulfonyl)amino]-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide
CID 146294193
(4R)-2-[3-[(4-chlorophenyl)methyl-(3H-pyrrol-2-ylsulfonyl)amino]-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide
CID 172878851
(4R)-2-[3-[(3,4-dichlorophenyl)methyl-(3,3-difluoropropylsulfonyl)amino]-1-bicyclo[2.2.0]hexanyl]-N,5,5-trimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide
CID 146294110
(4R)-2-[4-[benzenesulfonyl-[(3,4-dichlorophenyl)methyl]amino]but-1-en-2-yl]-N,5,5-trimethyl-N-(2,2,3,3,3-pentafluoropropyl)-1,4-dihydroimidazole-4-carboxamide
CID 166725340
(5R)-2-[3-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-methyl-N-phenyl-1,4-dihydroimidazole-5-carboxamide
CID 166725440

Frequently Asked Questions

What is the IUPAC name of (4R)-2-[3-[benzenesulfonyl-[(5-chloro-4-cyclopropyl-4-methylcyclohexa-1,5-dien-1-yl)methyl]amino]-1-bicyclo[1.1.1]pentanyl]-N,5,5-trimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide?
The IUPAC name of (4R)-2-[3-[benzenesulfonyl-[(5-chloro-4-cyclopropyl-4-methylcyclohexa-1,5-dien-1-yl)methyl]amino]-1-bicyclo[1.1.1]pentanyl]-N,5,5-trimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide (CID 153388127) is (4R)-2-[3-[benzenesulfonyl-[(5-chloro-4-cyclopropyl-4-methylcyclohexa-1,5-dien-1-yl)methyl]amino]-1-bicyclo[1.1.1]pentanyl]-N,5,5-trimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide.
What is the SMILES notation for (4R)-2-[3-[benzenesulfonyl-[(5-chloro-4-cyclopropyl-4-methylcyclohexa-1,5-dien-1-yl)methyl]amino]-1-bicyclo[1.1.1]pentanyl]-N,5,5-trimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide?
The canonical SMILES for (4R)-2-[3-[benzenesulfonyl-[(5-chloro-4-cyclopropyl-4-methylcyclohexa-1,5-dien-1-yl)methyl]amino]-1-bicyclo[1.1.1]pentanyl]-N,5,5-trimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide is CN(CCC(F)(F)F)C(=O)[C@@H]1N=C(C23CC(N(CC4=CCC(C)(C5CC5)C(Cl)=C4)S(=O)(=O)c4ccccc4)(C2)C3)NC1(C)C.
What is the InChIKey of (4R)-2-[3-[benzenesulfonyl-[(5-chloro-4-cyclopropyl-4-methylcyclohexa-1,5-dien-1-yl)methyl]amino]-1-bicyclo[1.1.1]pentanyl]-N,5,5-trimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide?
The InChIKey is XKJMCQHSCMDPCR-ANJFVIIWSA-N. The full InChI is InChI=1S/C32H40ClF3N4O3S/c1-28(2)25(26(41)39(4)15-14-32(34,35)36)37-27(38-28)30-18-31(19-30,20-30)40(44(42,43)23-8-6-5-7-9-23)17-21-12-13-29(3,22-10-11-22)24(33)16-21/h5-9,12,16,22,25H,10-11,13-15,17-20H2,1-4H3,(H,37,38)/t25-,29?,30?,31?/m0/s1.
What are the key properties of (4R)-2-[3-[benzenesulfonyl-[(5-chloro-4-cyclopropyl-4-methylcyclohexa-1,5-dien-1-yl)methyl]amino]-1-bicyclo[1.1.1]pentanyl]-N,5,5-trimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide?
(4R)-2-[3-[benzenesulfonyl-[(5-chloro-4-cyclopropyl-4-methylcyclohexa-1,5-dien-1-yl)methyl]amino]-1-bicyclo[1.1.1]pentanyl]-N,5,5-trimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide has a molecular weight of 653.21 g/mol, XLogP of 6.03, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[3-[benzenesulfonyl-[(5-chloro-4-cyclopropyl-4-methylcyclohexa-1,5-dien-1-yl)methyl]amino]-1-bicyclo[1.1.1]pentanyl]-N,5,5-trimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide is sourced from PubChem (CID 153388127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).