(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

C29H32Cl2F2N4O3S — CID 166725188

About (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

(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 (PubChem CID 166725188) has the molecular formula C29H32Cl2F2N4O3S and a molecular weight of 625.57 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 166725188
• Molecular Formula: C29H32Cl2F2N4O3S
• Molecular Weight: 625.57 g/mol
• Exact Mass: 624.15
• IUPAC Name: (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
• SMILES: CC1(C)NC(C23CC(N(Cc4ccc(Cl)c(Cl)c4)S(=O)(=O)c4ccccc4)(C2)C3)=N[C@H]1C(=O)NCC1CC(F)(F)C1
• InChI: InChI=1S/C29H32Cl2F2N4O3S/c1-26(2)23(24(38)34-13-19-11-29(32,33)12-19)35-25(36-26)27-15-28(16-27,17-27)37(14-18-8-9-21(30)22(31)10-18)41(39,40)20-6-4-3-5-7-20/h3-10,19,23H,11-17H2,1-2H3,(H,34,38)(H,35,36)/t23-,27?,28?/m0/s1
• InChIKey: LPEDLYQLVNDULU-GHXQVECXSA-N
• XLogP: 5.42
• TPSA: 90.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.57
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC1(C)NC(C23CC(N(Cc4ccc(Cl)c(Cl)c4)S(=O)(=O)c4ccccc4)(C2)C3)=N[C@H]1C(=O)NCC1CC(F)(F)C1.

What is the InChIKey of (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?

The InChIKey is LPEDLYQLVNDULU-GHXQVECXSA-N. The full InChI is InChI=1S/C29H32Cl2F2N4O3S/c1-26(2)23(24(38)34-13-19-11-29(32,33)12-19)35-25(36-26)27-15-28(16-27,17-27)37(14-18-8-9-21(30)22(31)10-18)41(39,40)20-6-4-3-5-7-20/h3-10,19,23H,11-17H2,1-2H3,(H,34,38)(H,35,36)/t23-,27?,28?/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 625.57 g/mol, XLogP of 5.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 166725188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).