2-[4-[4-(trifluoromethoxy)phenyl]sulfanylphenyl]-3H-benzimidazole-5-carboxamide

C21H14F3N3O2S — CID 10159694

IUPAC2-[4-[4-(trifluoromethoxy)phenyl]sulfanylphenyl]-3H-benzimidazole-5-carboxamide
SMILESNC(=O)c1ccc2nc(-c3ccc(Sc4ccc(OC(F)(F)F)cc4)cc3)[nH]c2c1
InChIInChI=1S/C21H14F3N3O2S/c22-21(23,24)29-14-4-8-16(9-5-14)30-15-6-1-12(2-7-15)20-26-17-10-3-13(19(25)28)11-18(17)27-20/h1-11H,(H2,25,28)(H,26,27)
InChIKeyKMTGDCMRQATMNJ-UHFFFAOYSA-N
MW429.42 g/mol
LogP5.38
Rot. Bonds5

About 2-[4-[4-(trifluoromethoxy)phenyl]sulfanylphenyl]-3H-benzimidazole-5-carboxamide

2-[4-[4-(trifluoromethoxy)phenyl]sulfanylphenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 10159694) has the molecular formula C21H14F3N3O2S and a molecular weight of 429.42 g/mol. Its IUPAC name is 2-[4-[4-(trifluoromethoxy)phenyl]sulfanylphenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[4-(trifluoromethoxy)phenyl]sulfanylphenyl]-3H-benzimidazole-5-carboxamide
PubChem CID10159694
Molecular FormulaC21H14F3N3O2S
Molecular Weight429.42 g/mol
Exact Mass429.08
IUPAC Name2-[4-[4-(trifluoromethoxy)phenyl]sulfanylphenyl]-3H-benzimidazole-5-carboxamide
SMILESNC(=O)c1ccc2nc(-c3ccc(Sc4ccc(OC(F)(F)F)cc4)cc3)[nH]c2c1
InChIInChI=1S/C21H14F3N3O2S/c22-21(23,24)29-14-4-8-16(9-5-14)30-15-6-1-12(2-7-15)20-26-17-10-3-13(19(25)28)11-18(17)27-20/h1-11H,(H2,25,28)(H,26,27)
InChIKeyKMTGDCMRQATMNJ-UHFFFAOYSA-N
XLogP5.38
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.42
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(trifluoromethoxy)phenyl]sulfanylphenyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[4-[4-(trifluoromethoxy)phenyl]sulfanylphenyl]-3H-benzimidazole-5-carboxamide (CID 10159694) is 2-[4-[4-(trifluoromethoxy)phenyl]sulfanylphenyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[4-[4-(trifluoromethoxy)phenyl]sulfanylphenyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-[4-(trifluoromethoxy)phenyl]sulfanylphenyl]-3H-benzimidazole-5-carboxamide is NC(=O)c1ccc2nc(-c3ccc(Sc4ccc(OC(F)(F)F)cc4)cc3)[nH]c2c1.
What is the InChIKey of 2-[4-[4-(trifluoromethoxy)phenyl]sulfanylphenyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is KMTGDCMRQATMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O2S/c22-21(23,24)29-14-4-8-16(9-5-14)30-15-6-1-12(2-7-15)20-26-17-10-3-13(19(25)28)11-18(17)27-20/h1-11H,(H2,25,28)(H,26,27).
What are the key properties of 2-[4-[4-(trifluoromethoxy)phenyl]sulfanylphenyl]-3H-benzimidazole-5-carboxamide?
2-[4-[4-(trifluoromethoxy)phenyl]sulfanylphenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 429.42 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(trifluoromethoxy)phenyl]sulfanylphenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 10159694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).