N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]-2-pyridinyl]-3-methylsulfanylbenzamide

C22H17F3N4O2S — CID 24850542

IUPACN-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]-2-pyridinyl]-3-methylsulfanylbenzamide
SMILESCOc1ccc2c(c1)nc(C(F)(F)F)n2-c1ccc(NC(=O)c2cccc(SC)c2)nc1
InChIInChI=1S/C22H17F3N4O2S/c1-31-15-7-8-18-17(11-15)27-21(22(23,24)25)29(18)14-6-9-19(26-12-14)28-20(30)13-4-3-5-16(10-13)32-2/h3-12H,1-2H3,(H,26,28,30)
InChIKeyCZOCOTAGMJVCLL-UHFFFAOYSA-N
MW458.47 g/mol
LogP5.42
Rot. Bonds5

About N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]-2-pyridinyl]-3-methylsulfanylbenzamide

N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]-2-pyridinyl]-3-methylsulfanylbenzamide (PubChem CID 24850542) has the molecular formula C22H17F3N4O2S and a molecular weight of 458.47 g/mol. Its IUPAC name is N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]-2-pyridinyl]-3-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]-2-pyridinyl]-3-methylsulfanylbenzamide
PubChem CID24850542
Molecular FormulaC22H17F3N4O2S
Molecular Weight458.47 g/mol
Exact Mass458.10
IUPAC NameN-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]-2-pyridinyl]-3-methylsulfanylbenzamide
SMILESCOc1ccc2c(c1)nc(C(F)(F)F)n2-c1ccc(NC(=O)c2cccc(SC)c2)nc1
InChIInChI=1S/C22H17F3N4O2S/c1-31-15-7-8-18-17(11-15)27-21(22(23,24)25)29(18)14-6-9-19(26-12-14)28-20(30)13-4-3-5-16(10-13)32-2/h3-12H,1-2H3,(H,26,28,30)
InChIKeyCZOCOTAGMJVCLL-UHFFFAOYSA-N
XLogP5.42
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.47
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]-2-pyridinyl]-3-methylsulfanylbenzamide?
The IUPAC name of N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]-2-pyridinyl]-3-methylsulfanylbenzamide (CID 24850542) is N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]-2-pyridinyl]-3-methylsulfanylbenzamide.
What is the SMILES notation for N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]-2-pyridinyl]-3-methylsulfanylbenzamide?
The canonical SMILES for N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]-2-pyridinyl]-3-methylsulfanylbenzamide is COc1ccc2c(c1)nc(C(F)(F)F)n2-c1ccc(NC(=O)c2cccc(SC)c2)nc1.
What is the InChIKey of N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]-2-pyridinyl]-3-methylsulfanylbenzamide?
The InChIKey is CZOCOTAGMJVCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O2S/c1-31-15-7-8-18-17(11-15)27-21(22(23,24)25)29(18)14-6-9-19(26-12-14)28-20(30)13-4-3-5-16(10-13)32-2/h3-12H,1-2H3,(H,26,28,30).
What are the key properties of N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]-2-pyridinyl]-3-methylsulfanylbenzamide?
N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]-2-pyridinyl]-3-methylsulfanylbenzamide has a molecular weight of 458.47 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]-2-pyridinyl]-3-methylsulfanylbenzamide is sourced from PubChem (CID 24850542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).