(4R)-2-[3-[(3,4-dichlorophenyl)methyl-(3,3-difluorobutylsulfonyl)amino]-1-bicyclo[1.1.1]pentanyl]-N-[(3-fluoro-3-iodocyclobutyl)methyl]-5,5-dimethyl-1,4-dihydroimidazole-4-carboxamide

C27H34Cl2F3IN4O3S — CID 153388116

IUPAC(4R)-2-[3-[(3,4-dichlorophenyl)methyl-(3,3-difluorobutylsulfonyl)amino]-1-bicyclo[1.1.1]pentanyl]-N-[(3-fluoro-3-iodocyclobutyl)methyl]-5,5-dimethyl-1,4-dihydroimidazole-4-carboxamide
SMILESCC(F)(F)CCS(=O)(=O)N(Cc1ccc(Cl)c(Cl)c1)C12CC(C3=N[C@@H](C(=O)NCC4CC(F)(I)C4)C(C)(C)N3)(C1)C2
InChIInChI=1S/C27H34Cl2F3IN4O3S/c1-23(2)20(21(38)34-11-17-9-27(32,33)10-17)35-22(36-23)25-13-26(14-25,15-25)37(41(39,40)7-6-24(3,30)31)12-16-4-5-18(28)19(29)8-16/h4-5,8,17,20H,6-7,9-15H2,1-3H3,(H,34,38)(H,35,36)/t17?,20-,25?,26?,27?/m0/s1
InChIKeyUSCUJUMQLGOQOY-PCWNDDEUSA-N
MW749.46 g/mol
LogP5.87
Rot. Bonds11

About (4R)-2-[3-[(3,4-dichlorophenyl)methyl-(3,3-difluorobutylsulfonyl)amino]-1-bicyclo[1.1.1]pentanyl]-N-[(3-fluoro-3-iodocyclobutyl)methyl]-5,5-dimethyl-1,4-dihydroimidazole-4-carboxamide

(4R)-2-[3-[(3,4-dichlorophenyl)methyl-(3,3-difluorobutylsulfonyl)amino]-1-bicyclo[1.1.1]pentanyl]-N-[(3-fluoro-3-iodocyclobutyl)methyl]-5,5-dimethyl-1,4-dihydroimidazole-4-carboxamide (PubChem CID 153388116) has the molecular formula C27H34Cl2F3IN4O3S and a molecular weight of 749.46 g/mol. Its IUPAC name is (4R)-2-[3-[(3,4-dichlorophenyl)methyl-(3,3-difluorobutylsulfonyl)amino]-1-bicyclo[1.1.1]pentanyl]-N-[(3-fluoro-3-iodocyclobutyl)methyl]-5,5-dimethyl-1,4-dihydroimidazole-4-carboxamide.

Molecular Properties

Compound Name(4R)-2-[3-[(3,4-dichlorophenyl)methyl-(3,3-difluorobutylsulfonyl)amino]-1-bicyclo[1.1.1]pentanyl]-N-[(3-fluoro-3-iodocyclobutyl)methyl]-5,5-dimethyl-1,4-dihydroimidazole-4-carboxamide
PubChem CID153388116
Molecular FormulaC27H34Cl2F3IN4O3S
Molecular Weight749.46 g/mol
Exact Mass748.07
IUPAC Name(4R)-2-[3-[(3,4-dichlorophenyl)methyl-(3,3-difluorobutylsulfonyl)amino]-1-bicyclo[1.1.1]pentanyl]-N-[(3-fluoro-3-iodocyclobutyl)methyl]-5,5-dimethyl-1,4-dihydroimidazole-4-carboxamide
SMILESCC(F)(F)CCS(=O)(=O)N(Cc1ccc(Cl)c(Cl)c1)C12CC(C3=N[C@@H](C(=O)NCC4CC(F)(I)C4)C(C)(C)N3)(C1)C2
InChIInChI=1S/C27H34Cl2F3IN4O3S/c1-23(2)20(21(38)34-11-17-9-27(32,33)10-17)35-22(36-23)25-13-26(14-25,15-25)37(41(39,40)7-6-24(3,30)31)12-16-4-5-18(28)19(29)8-16/h4-5,8,17,20H,6-7,9-15H2,1-3H3,(H,34,38)(H,35,36)/t17?,20-,25?,26?,27?/m0/s1
InChIKeyUSCUJUMQLGOQOY-PCWNDDEUSA-N
XLogP5.87
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.46
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (4R)-2-[3-[(3,4-dichlorophenyl)methyl-(3,3-difluorobutylsulfonyl)amino]-1-bicyclo[1.1.1]pentanyl]-N-[(3-fluoro-3-iodocyclobutyl)methyl]-5,5-dimethyl-1,4-dihydroimidazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-[3-[(3,4-dichlorophenyl)methyl-(3,3-difluorobutylsulfonyl)amino]-1-bicyclo[1.1.1]pentanyl]-N-[(3-fluoro-3-iodocyclobutyl)methyl]-5,5-dimethyl-1,4-dihydroimidazole-4-carboxamide?
The IUPAC name of (4R)-2-[3-[(3,4-dichlorophenyl)methyl-(3,3-difluorobutylsulfonyl)amino]-1-bicyclo[1.1.1]pentanyl]-N-[(3-fluoro-3-iodocyclobutyl)methyl]-5,5-dimethyl-1,4-dihydroimidazole-4-carboxamide (CID 153388116) is (4R)-2-[3-[(3,4-dichlorophenyl)methyl-(3,3-difluorobutylsulfonyl)amino]-1-bicyclo[1.1.1]pentanyl]-N-[(3-fluoro-3-iodocyclobutyl)methyl]-5,5-dimethyl-1,4-dihydroimidazole-4-carboxamide.
What is the SMILES notation for (4R)-2-[3-[(3,4-dichlorophenyl)methyl-(3,3-difluorobutylsulfonyl)amino]-1-bicyclo[1.1.1]pentanyl]-N-[(3-fluoro-3-iodocyclobutyl)methyl]-5,5-dimethyl-1,4-dihydroimidazole-4-carboxamide?
The canonical SMILES for (4R)-2-[3-[(3,4-dichlorophenyl)methyl-(3,3-difluorobutylsulfonyl)amino]-1-bicyclo[1.1.1]pentanyl]-N-[(3-fluoro-3-iodocyclobutyl)methyl]-5,5-dimethyl-1,4-dihydroimidazole-4-carboxamide is CC(F)(F)CCS(=O)(=O)N(Cc1ccc(Cl)c(Cl)c1)C12CC(C3=N[C@@H](C(=O)NCC4CC(F)(I)C4)C(C)(C)N3)(C1)C2.
What is the InChIKey of (4R)-2-[3-[(3,4-dichlorophenyl)methyl-(3,3-difluorobutylsulfonyl)amino]-1-bicyclo[1.1.1]pentanyl]-N-[(3-fluoro-3-iodocyclobutyl)methyl]-5,5-dimethyl-1,4-dihydroimidazole-4-carboxamide?
The InChIKey is USCUJUMQLGOQOY-PCWNDDEUSA-N. The full InChI is InChI=1S/C27H34Cl2F3IN4O3S/c1-23(2)20(21(38)34-11-17-9-27(32,33)10-17)35-22(36-23)25-13-26(14-25,15-25)37(41(39,40)7-6-24(3,30)31)12-16-4-5-18(28)19(29)8-16/h4-5,8,17,20H,6-7,9-15H2,1-3H3,(H,34,38)(H,35,36)/t17?,20-,25?,26?,27?/m0/s1.
What are the key properties of (4R)-2-[3-[(3,4-dichlorophenyl)methyl-(3,3-difluorobutylsulfonyl)amino]-1-bicyclo[1.1.1]pentanyl]-N-[(3-fluoro-3-iodocyclobutyl)methyl]-5,5-dimethyl-1,4-dihydroimidazole-4-carboxamide?
(4R)-2-[3-[(3,4-dichlorophenyl)methyl-(3,3-difluorobutylsulfonyl)amino]-1-bicyclo[1.1.1]pentanyl]-N-[(3-fluoro-3-iodocyclobutyl)methyl]-5,5-dimethyl-1,4-dihydroimidazole-4-carboxamide has a molecular weight of 749.46 g/mol, XLogP of 5.87, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[3-[(3,4-dichlorophenyl)methyl-(3,3-difluorobutylsulfonyl)amino]-1-bicyclo[1.1.1]pentanyl]-N-[(3-fluoro-3-iodocyclobutyl)methyl]-5,5-dimethyl-1,4-dihydroimidazole-4-carboxamide is sourced from PubChem (CID 153388116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).