(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

C29H34ClFN4O3S — CID 166725389

IUPAC(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
SMILESCC1(NC(=O)[C@@H]2N=C(C34CC(N(Cc5ccc(Cl)c(F)c5)S(=O)(=O)c5ccccc5)(C3)C4)NC2(C)C)CCC1
InChIInChI=1S/C29H34ClFN4O3S/c1-26(2)23(24(36)33-27(3)12-7-13-27)32-25(34-26)28-16-29(17-28,18-28)35(15-19-10-11-21(30)22(31)14-19)39(37,38)20-8-5-4-6-9-20/h4-6,8-11,14,23H,7,12-13,15-18H2,1-3H3,(H,32,34)(H,33,36)/t23-,28?,29?/m0/s1
InChIKeyHGPQFJLBEZIXJU-SAVAPUMLSA-N
MW573.13 g/mol
LogP4.80
Rot. Bonds8

About (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

(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 (PubChem CID 166725389) has the molecular formula C29H34ClFN4O3S and a molecular weight of 573.13 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166725389
Molecular FormulaC29H34ClFN4O3S
Molecular Weight573.13 g/mol
Exact Mass572.20
IUPAC Name(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
SMILESCC1(NC(=O)[C@@H]2N=C(C34CC(N(Cc5ccc(Cl)c(F)c5)S(=O)(=O)c5ccccc5)(C3)C4)NC2(C)C)CCC1
InChIInChI=1S/C29H34ClFN4O3S/c1-26(2)23(24(36)33-27(3)12-7-13-27)32-25(34-26)28-16-29(17-28,18-28)35(15-19-10-11-21(30)22(31)14-19)39(37,38)20-8-5-4-6-9-20/h4-6,8-11,14,23H,7,12-13,15-18H2,1-3H3,(H,32,34)(H,33,36)/t23-,28?,29?/m0/s1
InChIKeyHGPQFJLBEZIXJU-SAVAPUMLSA-N
XLogP4.80
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.13
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 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
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-(4-fluoro-4-methylpentanoyl)-5,5-dimethyl-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]benzenesulfonamide
CID 158398937
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-(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
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
(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
(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
(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
(4R)-2-[3-[(4-chlorophenyl)methyl-(2-nitrophenyl)sulfonylamino]-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide
CID 172878842
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(NC(=O)[C@@H]2N=C(C34CC(N(Cc5ccc(Cl)c(F)c5)S(=O)(=O)c5ccccc5)(C3)C4)NC2(C)C)CCC1.
What is the InChIKey of (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?
The InChIKey is HGPQFJLBEZIXJU-SAVAPUMLSA-N. The full InChI is InChI=1S/C29H34ClFN4O3S/c1-26(2)23(24(36)33-27(3)12-7-13-27)32-25(34-26)28-16-29(17-28,18-28)35(15-19-10-11-21(30)22(31)14-19)39(37,38)20-8-5-4-6-9-20/h4-6,8-11,14,23H,7,12-13,15-18H2,1-3H3,(H,32,34)(H,33,36)/t23-,28?,29?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 573.13 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166725389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).