1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide

C24H17F6N3O2S — CID 59007923

IUPAC1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
SMILESO=S(=O)(Nc1ccccc1-c1ccc2nc(C3CC3c3ccc(C(F)(F)F)cc3)[nH]c2c1)C(F)(F)F
InChIInChI=1S/C24H17F6N3O2S/c25-23(26,27)15-8-5-13(6-9-15)17-12-18(17)22-31-20-10-7-14(11-21(20)32-22)16-3-1-2-4-19(16)33-36(34,35)24(28,29)30/h1-11,17-18,33H,12H2,(H,31,32)
InChIKeyJHZYMBOXHWHZFO-UHFFFAOYSA-N
MW525.47 g/mol
LogP6.78
Rot. Bonds5

About 1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide

1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide (PubChem CID 59007923) has the molecular formula C24H17F6N3O2S and a molecular weight of 525.47 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
PubChem CID59007923
Molecular FormulaC24H17F6N3O2S
Molecular Weight525.47 g/mol
Exact Mass525.09
IUPAC Name1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
SMILESO=S(=O)(Nc1ccccc1-c1ccc2nc(C3CC3c3ccc(C(F)(F)F)cc3)[nH]c2c1)C(F)(F)F
InChIInChI=1S/C24H17F6N3O2S/c25-23(26,27)15-8-5-13(6-9-15)17-12-18(17)22-31-20-10-7-14(11-21(20)32-22)16-3-1-2-4-19(16)33-36(34,35)24(28,29)30/h1-11,17-18,33H,12H2,(H,31,32)
InChIKeyJHZYMBOXHWHZFO-UHFFFAOYSA-N
XLogP6.78
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.47
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide (CID 59007923) is 1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide is O=S(=O)(Nc1ccccc1-c1ccc2nc(C3CC3c3ccc(C(F)(F)F)cc3)[nH]c2c1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is JHZYMBOXHWHZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F6N3O2S/c25-23(26,27)15-8-5-13(6-9-15)17-12-18(17)22-31-20-10-7-14(11-21(20)32-22)16-3-1-2-4-19(16)33-36(34,35)24(28,29)30/h1-11,17-18,33H,12H2,(H,31,32).
What are the key properties of 1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 525.47 g/mol, XLogP of 6.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 59007923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).