N-[4-chloro-3-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide

C22H20ClF3N4O — CID 11575984

IUPACN-[4-chloro-3-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2nc3c(n2C)CCCC3)c1
InChIInChI=1S/C22H20ClF3N4O/c1-12-14(8-10-19(27-12)22(24,25)26)21(31)28-13-7-9-16(23)15(11-13)20-29-17-5-3-4-6-18(17)30(20)2/h7-11H,3-6H2,1-2H3,(H,28,31)
InChIKeyACVBCHUVZIWAEH-UHFFFAOYSA-N
MW448.88 g/mol
LogP5.59
Rot. Bonds3

About N-[4-chloro-3-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide

N-[4-chloro-3-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 11575984) has the molecular formula C22H20ClF3N4O and a molecular weight of 448.88 g/mol. Its IUPAC name is N-[4-chloro-3-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID11575984
Molecular FormulaC22H20ClF3N4O
Molecular Weight448.88 g/mol
Exact Mass448.13
IUPAC NameN-[4-chloro-3-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2nc3c(n2C)CCCC3)c1
InChIInChI=1S/C22H20ClF3N4O/c1-12-14(8-10-19(27-12)22(24,25)26)21(31)28-13-7-9-16(23)15(11-13)20-29-17-5-3-4-6-18(17)30(20)2/h7-11H,3-6H2,1-2H3,(H,28,31)
InChIKeyACVBCHUVZIWAEH-UHFFFAOYSA-N
XLogP5.59
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.88
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[4-chloro-3-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide (CID 11575984) is N-[4-chloro-3-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-chloro-3-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide is Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2nc3c(n2C)CCCC3)c1.
What is the InChIKey of N-[4-chloro-3-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is ACVBCHUVZIWAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O/c1-12-14(8-10-19(27-12)22(24,25)26)21(31)28-13-7-9-16(23)15(11-13)20-29-17-5-3-4-6-18(17)30(20)2/h7-11H,3-6H2,1-2H3,(H,28,31).
What are the key properties of N-[4-chloro-3-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
N-[4-chloro-3-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 448.88 g/mol, XLogP of 5.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 11575984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).