N-[3-[(5R)-5-(3-cyclobutylbutanoyl)-5-methyl-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-4-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide

C31H35F4N3O3S — CID 157311609

About N-[3-[(5R)-5-(3-cyclobutylbutanoyl)-5-methyl-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-4-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide

N-[3-[(5R)-5-(3-cyclobutylbutanoyl)-5-methyl-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-4-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide (PubChem CID 157311609) has the molecular formula C31H35F4N3O3S and a molecular weight of 605.70 g/mol. Its IUPAC name is N-[3-[(5R)-5-(3-cyclobutylbutanoyl)-5-methyl-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-4-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[(5R)-5-(3-cyclobutylbutanoyl)-5-methyl-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-4-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
• PubChem CID: 157311609
• Molecular Formula: C31H35F4N3O3S
• Molecular Weight: 605.70 g/mol
• Exact Mass: 605.23
• IUPAC Name: N-[3-[(5R)-5-(3-cyclobutylbutanoyl)-5-methyl-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-4-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
• SMILES: CC(CC(=O)[C@@]1(C)CN=C(C23CC(N(Cc4ccc(C(F)(F)F)cc4)S(=O)(=O)c4ccc(F)cc4)(C2)C3)N1)C1CCC1
• InChI: InChI=1S/C31H35F4N3O3S/c1-20(22-4-3-5-22)14-26(39)28(2)19-36-27(37-28)29-16-30(17-29,18-29)38(42(40,41)25-12-10-24(32)11-13-25)15-21-6-8-23(9-7-21)31(33,34)35/h6-13,20,22H,3-5,14-19H2,1-2H3,(H,36,37)/t20?,28-,29?,30?/m1/s1
• InChIKey: BDCKBYCNKDZEPJ-VEBRYSNHSA-N
• XLogP: 6.11
• TPSA: 78.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.70
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5R)-5-(3-cyclobutylbutanoyl)-5-methyl-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-4-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?

The IUPAC name of N-[3-[(5R)-5-(3-cyclobutylbutanoyl)-5-methyl-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-4-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide (CID 157311609) is N-[3-[(5R)-5-(3-cyclobutylbutanoyl)-5-methyl-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-4-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide.

What is the SMILES notation for N-[3-[(5R)-5-(3-cyclobutylbutanoyl)-5-methyl-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-4-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?

The canonical SMILES for N-[3-[(5R)-5-(3-cyclobutylbutanoyl)-5-methyl-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-4-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide is CC(CC(=O)[C@@]1(C)CN=C(C23CC(N(Cc4ccc(C(F)(F)F)cc4)S(=O)(=O)c4ccc(F)cc4)(C2)C3)N1)C1CCC1.

What is the InChIKey of N-[3-[(5R)-5-(3-cyclobutylbutanoyl)-5-methyl-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-4-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?

The InChIKey is BDCKBYCNKDZEPJ-VEBRYSNHSA-N. The full InChI is InChI=1S/C31H35F4N3O3S/c1-20(22-4-3-5-22)14-26(39)28(2)19-36-27(37-28)29-16-30(17-29,18-29)38(42(40,41)25-12-10-24(32)11-13-25)15-21-6-8-23(9-7-21)31(33,34)35/h6-13,20,22H,3-5,14-19H2,1-2H3,(H,36,37)/t20?,28-,29?,30?/m1/s1.

What are the key properties of N-[3-[(5R)-5-(3-cyclobutylbutanoyl)-5-methyl-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-4-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?

N-[3-[(5R)-5-(3-cyclobutylbutanoyl)-5-methyl-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-4-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide has a molecular weight of 605.70 g/mol, XLogP of 6.11, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(5R)-5-(3-cyclobutylbutanoyl)-5-methyl-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-4-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 157311609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).