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

C30H33F4N3O3S — CID 158525789

IUPAC4-fluoro-N-[3-[(5R)-5-methyl-5-[2-(1-methylcyclobutyl)acetyl]-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
SMILESCC1(CC(=O)[C@@]2(C)CN=C(C34CC(N(Cc5ccc(C(F)(F)F)cc5)S(=O)(=O)c5ccc(F)cc5)(C3)C4)N2)CCC1
InChIInChI=1S/C30H33F4N3O3S/c1-26(12-3-13-26)14-24(38)27(2)19-35-25(36-27)28-16-29(17-28,18-28)37(41(39,40)23-10-8-22(31)9-11-23)15-20-4-6-21(7-5-20)30(32,33)34/h4-11H,3,12-19H2,1-2H3,(H,35,36)/t27-,28?,29?/m1/s1
InChIKeyHMTNRRARBCFBKE-JMYZALGVSA-N
MW591.67 g/mol
LogP5.87
Rot. Bonds9

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

4-fluoro-N-[3-[(5R)-5-methyl-5-[2-(1-methylcyclobutyl)acetyl]-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide (PubChem CID 158525789) has the molecular formula C30H33F4N3O3S and a molecular weight of 591.67 g/mol. Its IUPAC name is 4-fluoro-N-[3-[(5R)-5-methyl-5-[2-(1-methylcyclobutyl)acetyl]-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[3-[(5R)-5-methyl-5-[2-(1-methylcyclobutyl)acetyl]-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
PubChem CID158525789
Molecular FormulaC30H33F4N3O3S
Molecular Weight591.67 g/mol
Exact Mass591.22
IUPAC Name4-fluoro-N-[3-[(5R)-5-methyl-5-[2-(1-methylcyclobutyl)acetyl]-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
SMILESCC1(CC(=O)[C@@]2(C)CN=C(C34CC(N(Cc5ccc(C(F)(F)F)cc5)S(=O)(=O)c5ccc(F)cc5)(C3)C4)N2)CCC1
InChIInChI=1S/C30H33F4N3O3S/c1-26(12-3-13-26)14-24(38)27(2)19-35-25(36-27)28-16-29(17-28,18-28)37(41(39,40)23-10-8-22(31)9-11-23)15-20-4-6-21(7-5-20)30(32,33)34/h4-11H,3,12-19H2,1-2H3,(H,35,36)/t27-,28?,29?/m1/s1
InChIKeyHMTNRRARBCFBKE-JMYZALGVSA-N
XLogP5.87
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.67
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-fluoro-N-[3-[(5R)-5-methyl-5-[2-(1-methylcyclobutyl)acetyl]-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-[(5R)-5-methyl-5-[2-(1-methylcyclobutyl)acetyl]-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[3-[(5R)-5-methyl-5-[2-(1-methylcyclobutyl)acetyl]-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide (CID 158525789) is 4-fluoro-N-[3-[(5R)-5-methyl-5-[2-(1-methylcyclobutyl)acetyl]-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[3-[(5R)-5-methyl-5-[2-(1-methylcyclobutyl)acetyl]-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[3-[(5R)-5-methyl-5-[2-(1-methylcyclobutyl)acetyl]-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide is CC1(CC(=O)[C@@]2(C)CN=C(C34CC(N(Cc5ccc(C(F)(F)F)cc5)S(=O)(=O)c5ccc(F)cc5)(C3)C4)N2)CCC1.
What is the InChIKey of 4-fluoro-N-[3-[(5R)-5-methyl-5-[2-(1-methylcyclobutyl)acetyl]-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The InChIKey is HMTNRRARBCFBKE-JMYZALGVSA-N. The full InChI is InChI=1S/C30H33F4N3O3S/c1-26(12-3-13-26)14-24(38)27(2)19-35-25(36-27)28-16-29(17-28,18-28)37(41(39,40)23-10-8-22(31)9-11-23)15-20-4-6-21(7-5-20)30(32,33)34/h4-11H,3,12-19H2,1-2H3,(H,35,36)/t27-,28?,29?/m1/s1.
What are the key properties of 4-fluoro-N-[3-[(5R)-5-methyl-5-[2-(1-methylcyclobutyl)acetyl]-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
4-fluoro-N-[3-[(5R)-5-methyl-5-[2-(1-methylcyclobutyl)acetyl]-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide has a molecular weight of 591.67 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-[(5R)-5-methyl-5-[2-(1-methylcyclobutyl)acetyl]-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 158525789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).