2-[6-ethylsulfanyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine

C19H15F6N5S — CID 121398059

IUPAC2-[6-ethylsulfanyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESCCSc1cc2c(cc1-c1nc3cc(C(F)(F)F)ncc3n1C)nc(C(F)(F)F)n2C
InChIInChI=1S/C19H15F6N5S/c1-4-31-14-7-12-10(28-17(30(12)3)19(23,24)25)5-9(14)16-27-11-6-15(18(20,21)22)26-8-13(11)29(16)2/h5-8H,4H2,1-3H3
InChIKeyNFTDHFWYPKVJEP-UHFFFAOYSA-N
MW459.42 g/mol
LogP5.67
Rot. Bonds3

About 2-[6-ethylsulfanyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine

2-[6-ethylsulfanyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (PubChem CID 121398059) has the molecular formula C19H15F6N5S and a molecular weight of 459.42 g/mol. Its IUPAC name is 2-[6-ethylsulfanyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name2-[6-ethylsulfanyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
PubChem CID121398059
Molecular FormulaC19H15F6N5S
Molecular Weight459.42 g/mol
Exact Mass459.10
IUPAC Name2-[6-ethylsulfanyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESCCSc1cc2c(cc1-c1nc3cc(C(F)(F)F)ncc3n1C)nc(C(F)(F)F)n2C
InChIInChI=1S/C19H15F6N5S/c1-4-31-14-7-12-10(28-17(30(12)3)19(23,24)25)5-9(14)16-27-11-6-15(18(20,21)22)26-8-13(11)29(16)2/h5-8H,4H2,1-3H3
InChIKeyNFTDHFWYPKVJEP-UHFFFAOYSA-N
XLogP5.67
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.42
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-ethylsulfanyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The IUPAC name of 2-[6-ethylsulfanyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (CID 121398059) is 2-[6-ethylsulfanyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.
What is the SMILES notation for 2-[6-ethylsulfanyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The canonical SMILES for 2-[6-ethylsulfanyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is CCSc1cc2c(cc1-c1nc3cc(C(F)(F)F)ncc3n1C)nc(C(F)(F)F)n2C.
What is the InChIKey of 2-[6-ethylsulfanyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The InChIKey is NFTDHFWYPKVJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F6N5S/c1-4-31-14-7-12-10(28-17(30(12)3)19(23,24)25)5-9(14)16-27-11-6-15(18(20,21)22)26-8-13(11)29(16)2/h5-8H,4H2,1-3H3.
What are the key properties of 2-[6-ethylsulfanyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
2-[6-ethylsulfanyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine has a molecular weight of 459.42 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-ethylsulfanyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is sourced from PubChem (CID 121398059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).