(4R)-2-[[1-[benzenesulfonyl-[(4-chloro-3-fluorophenyl)methyl]amino]-2-bicyclo[1.1.1]pentanyl]methyl]-5,5-dimethyl-N-[2-(trifluoromethyl)cyclopropyl]-1,4-dihydroimidazole-4-carboxamide

C29H31ClF4N4O3S — CID 166725113

IUPAC(4R)-2-[[1-[benzenesulfonyl-[(4-chloro-3-fluorophenyl)methyl]amino]-2-bicyclo[1.1.1]pentanyl]methyl]-5,5-dimethyl-N-[2-(trifluoromethyl)cyclopropyl]-1,4-dihydroimidazole-4-carboxamide
SMILESCC1(C)NC(CC2C3CC2(N(Cc2ccc(Cl)c(F)c2)S(=O)(=O)c2ccccc2)C3)=N[C@H]1C(=O)NC1CC1C(F)(F)F
InChIInChI=1S/C29H31ClF4N4O3S/c1-27(2)25(26(39)35-23-11-20(23)29(32,33)34)36-24(37-27)12-19-17-13-28(19,14-17)38(15-16-8-9-21(30)22(31)10-16)42(40,41)18-6-4-3-5-7-18/h3-10,17,19-20,23,25H,11-15H2,1-2H3,(H,35,39)(H,36,37)/t17?,19?,20?,23?,25-,28?/m0/s1
InChIKeyCQRMKXSKJXOYDQ-TXLREQSQSA-N
MW627.10 g/mol
LogP5.05
Rot. Bonds9

About (4R)-2-[[1-[benzenesulfonyl-[(4-chloro-3-fluorophenyl)methyl]amino]-2-bicyclo[1.1.1]pentanyl]methyl]-5,5-dimethyl-N-[2-(trifluoromethyl)cyclopropyl]-1,4-dihydroimidazole-4-carboxamide

(4R)-2-[[1-[benzenesulfonyl-[(4-chloro-3-fluorophenyl)methyl]amino]-2-bicyclo[1.1.1]pentanyl]methyl]-5,5-dimethyl-N-[2-(trifluoromethyl)cyclopropyl]-1,4-dihydroimidazole-4-carboxamide (PubChem CID 166725113) has the molecular formula C29H31ClF4N4O3S and a molecular weight of 627.10 g/mol. Its IUPAC name is (4R)-2-[[1-[benzenesulfonyl-[(4-chloro-3-fluorophenyl)methyl]amino]-2-bicyclo[1.1.1]pentanyl]methyl]-5,5-dimethyl-N-[2-(trifluoromethyl)cyclopropyl]-1,4-dihydroimidazole-4-carboxamide.

Molecular Properties

Compound Name(4R)-2-[[1-[benzenesulfonyl-[(4-chloro-3-fluorophenyl)methyl]amino]-2-bicyclo[1.1.1]pentanyl]methyl]-5,5-dimethyl-N-[2-(trifluoromethyl)cyclopropyl]-1,4-dihydroimidazole-4-carboxamide
PubChem CID166725113
Molecular FormulaC29H31ClF4N4O3S
Molecular Weight627.10 g/mol
Exact Mass626.17
IUPAC Name(4R)-2-[[1-[benzenesulfonyl-[(4-chloro-3-fluorophenyl)methyl]amino]-2-bicyclo[1.1.1]pentanyl]methyl]-5,5-dimethyl-N-[2-(trifluoromethyl)cyclopropyl]-1,4-dihydroimidazole-4-carboxamide
SMILESCC1(C)NC(CC2C3CC2(N(Cc2ccc(Cl)c(F)c2)S(=O)(=O)c2ccccc2)C3)=N[C@H]1C(=O)NC1CC1C(F)(F)F
InChIInChI=1S/C29H31ClF4N4O3S/c1-27(2)25(26(39)35-23-11-20(23)29(32,33)34)36-24(37-27)12-19-17-13-28(19,14-17)38(15-16-8-9-21(30)22(31)10-16)42(40,41)18-6-4-3-5-7-18/h3-10,17,19-20,23,25H,11-15H2,1-2H3,(H,35,39)(H,36,37)/t17?,19?,20?,23?,25-,28?/m0/s1
InChIKeyCQRMKXSKJXOYDQ-TXLREQSQSA-N
XLogP5.05
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.10
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4R)-2-[[1-[benzenesulfonyl-[(4-chloro-3-fluorophenyl)methyl]amino]-2-bicyclo[1.1.1]pentanyl]methyl]-5,5-dimethyl-N-[2-(trifluoromethyl)cyclopropyl]-1,4-dihydroimidazole-4-carboxamide with MolForge

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Related Compounds

(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
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
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
N-[(4-chloro-3-fluorophenyl)methyl]-N-[3-[(4R)-4-(7,7-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)-5,5-dimethyl-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]benzenesulfonamide
CID 158916183
(4R)-2-[3-[benzenesulfonyl-[(3,4-dichlorophenyl)methyl]amino]-1-bicyclo[1.1.1]pentanyl]-N-[(3,3-difluorocyclobutyl)methyl]-5,5-dimethyl-1,4-dihydroimidazole-4-carboxamide
CID 166725188
N-[3-[(4R)-4-(1-azaspiro[3.3]heptane-1-carbonyl)-5,5-dimethyl-1,4-dihydroimidazol-2-yl]but-3-enyl]-N-[(4-chloro-3-fluorophenyl)methyl]benzenesulfonamide
CID 166725068
(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
4-[(4-chloro-3-fluorophenyl)methylsulfonyl]benzoic acid
CID 107881342
N-[(3,3-difluorocyclobutyl)methyl]-2-[4-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-bicyclo[2.1.1]hexanyl]-5,5-dimethyl-1,4-dihydroimidazole-4-carboxamide
CID 146294149

Frequently Asked Questions

What is the IUPAC name of (4R)-2-[[1-[benzenesulfonyl-[(4-chloro-3-fluorophenyl)methyl]amino]-2-bicyclo[1.1.1]pentanyl]methyl]-5,5-dimethyl-N-[2-(trifluoromethyl)cyclopropyl]-1,4-dihydroimidazole-4-carboxamide?
The IUPAC name of (4R)-2-[[1-[benzenesulfonyl-[(4-chloro-3-fluorophenyl)methyl]amino]-2-bicyclo[1.1.1]pentanyl]methyl]-5,5-dimethyl-N-[2-(trifluoromethyl)cyclopropyl]-1,4-dihydroimidazole-4-carboxamide (CID 166725113) is (4R)-2-[[1-[benzenesulfonyl-[(4-chloro-3-fluorophenyl)methyl]amino]-2-bicyclo[1.1.1]pentanyl]methyl]-5,5-dimethyl-N-[2-(trifluoromethyl)cyclopropyl]-1,4-dihydroimidazole-4-carboxamide.
What is the SMILES notation for (4R)-2-[[1-[benzenesulfonyl-[(4-chloro-3-fluorophenyl)methyl]amino]-2-bicyclo[1.1.1]pentanyl]methyl]-5,5-dimethyl-N-[2-(trifluoromethyl)cyclopropyl]-1,4-dihydroimidazole-4-carboxamide?
The canonical SMILES for (4R)-2-[[1-[benzenesulfonyl-[(4-chloro-3-fluorophenyl)methyl]amino]-2-bicyclo[1.1.1]pentanyl]methyl]-5,5-dimethyl-N-[2-(trifluoromethyl)cyclopropyl]-1,4-dihydroimidazole-4-carboxamide is CC1(C)NC(CC2C3CC2(N(Cc2ccc(Cl)c(F)c2)S(=O)(=O)c2ccccc2)C3)=N[C@H]1C(=O)NC1CC1C(F)(F)F.
What is the InChIKey of (4R)-2-[[1-[benzenesulfonyl-[(4-chloro-3-fluorophenyl)methyl]amino]-2-bicyclo[1.1.1]pentanyl]methyl]-5,5-dimethyl-N-[2-(trifluoromethyl)cyclopropyl]-1,4-dihydroimidazole-4-carboxamide?
The InChIKey is CQRMKXSKJXOYDQ-TXLREQSQSA-N. The full InChI is InChI=1S/C29H31ClF4N4O3S/c1-27(2)25(26(39)35-23-11-20(23)29(32,33)34)36-24(37-27)12-19-17-13-28(19,14-17)38(15-16-8-9-21(30)22(31)10-16)42(40,41)18-6-4-3-5-7-18/h3-10,17,19-20,23,25H,11-15H2,1-2H3,(H,35,39)(H,36,37)/t17?,19?,20?,23?,25-,28?/m0/s1.
What are the key properties of (4R)-2-[[1-[benzenesulfonyl-[(4-chloro-3-fluorophenyl)methyl]amino]-2-bicyclo[1.1.1]pentanyl]methyl]-5,5-dimethyl-N-[2-(trifluoromethyl)cyclopropyl]-1,4-dihydroimidazole-4-carboxamide?
(4R)-2-[[1-[benzenesulfonyl-[(4-chloro-3-fluorophenyl)methyl]amino]-2-bicyclo[1.1.1]pentanyl]methyl]-5,5-dimethyl-N-[2-(trifluoromethyl)cyclopropyl]-1,4-dihydroimidazole-4-carboxamide has a molecular weight of 627.10 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[[1-[benzenesulfonyl-[(4-chloro-3-fluorophenyl)methyl]amino]-2-bicyclo[1.1.1]pentanyl]methyl]-5,5-dimethyl-N-[2-(trifluoromethyl)cyclopropyl]-1,4-dihydroimidazole-4-carboxamide is sourced from PubChem (CID 166725113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).