1-[2-[4-(hydroxymethyl)cyclohexyl]-6-methoxy-3-methylbenzimidazol-5-yl]-6-(trifluoromethyl)-2H-pyridine-2-carboxamide

C23H27F3N4O3 — CID 170693388

IUPAC1-[2-[4-(hydroxymethyl)cyclohexyl]-6-methoxy-3-methylbenzimidazol-5-yl]-6-(trifluoromethyl)-2H-pyridine-2-carboxamide
SMILESCOc1cc2nc(C3CCC(CO)CC3)n(C)c2cc1N1C(C(F)(F)F)=CC=CC1C(N)=O
InChIInChI=1S/C23H27F3N4O3/c1-29-17-11-18(30-16(21(27)32)4-3-5-20(30)23(24,25)26)19(33-2)10-15(17)28-22(29)14-8-6-13(12-31)7-9-14/h3-5,10-11,13-14,16,31H,6-9,12H2,1-2H3,(H2,27,32)
InChIKeyHPIJFMHNNAFQQS-UHFFFAOYSA-N
MW464.49 g/mol
LogP3.52
Rot. Bonds5

About 1-[2-[4-(hydroxymethyl)cyclohexyl]-6-methoxy-3-methylbenzimidazol-5-yl]-6-(trifluoromethyl)-2H-pyridine-2-carboxamide

1-[2-[4-(hydroxymethyl)cyclohexyl]-6-methoxy-3-methylbenzimidazol-5-yl]-6-(trifluoromethyl)-2H-pyridine-2-carboxamide (PubChem CID 170693388) has the molecular formula C23H27F3N4O3 and a molecular weight of 464.49 g/mol. Its IUPAC name is 1-[2-[4-(hydroxymethyl)cyclohexyl]-6-methoxy-3-methylbenzimidazol-5-yl]-6-(trifluoromethyl)-2H-pyridine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[4-(hydroxymethyl)cyclohexyl]-6-methoxy-3-methylbenzimidazol-5-yl]-6-(trifluoromethyl)-2H-pyridine-2-carboxamide
PubChem CID170693388
Molecular FormulaC23H27F3N4O3
Molecular Weight464.49 g/mol
Exact Mass464.20
IUPAC Name1-[2-[4-(hydroxymethyl)cyclohexyl]-6-methoxy-3-methylbenzimidazol-5-yl]-6-(trifluoromethyl)-2H-pyridine-2-carboxamide
SMILESCOc1cc2nc(C3CCC(CO)CC3)n(C)c2cc1N1C(C(F)(F)F)=CC=CC1C(N)=O
InChIInChI=1S/C23H27F3N4O3/c1-29-17-11-18(30-16(21(27)32)4-3-5-20(30)23(24,25)26)19(33-2)10-15(17)28-22(29)14-8-6-13(12-31)7-9-14/h3-5,10-11,13-14,16,31H,6-9,12H2,1-2H3,(H2,27,32)
InChIKeyHPIJFMHNNAFQQS-UHFFFAOYSA-N
XLogP3.52
TPSA93.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(hydroxymethyl)cyclohexyl]-6-methoxy-3-methylbenzimidazol-5-yl]-6-(trifluoromethyl)-2H-pyridine-2-carboxamide?
The IUPAC name of 1-[2-[4-(hydroxymethyl)cyclohexyl]-6-methoxy-3-methylbenzimidazol-5-yl]-6-(trifluoromethyl)-2H-pyridine-2-carboxamide (CID 170693388) is 1-[2-[4-(hydroxymethyl)cyclohexyl]-6-methoxy-3-methylbenzimidazol-5-yl]-6-(trifluoromethyl)-2H-pyridine-2-carboxamide.
What is the SMILES notation for 1-[2-[4-(hydroxymethyl)cyclohexyl]-6-methoxy-3-methylbenzimidazol-5-yl]-6-(trifluoromethyl)-2H-pyridine-2-carboxamide?
The canonical SMILES for 1-[2-[4-(hydroxymethyl)cyclohexyl]-6-methoxy-3-methylbenzimidazol-5-yl]-6-(trifluoromethyl)-2H-pyridine-2-carboxamide is COc1cc2nc(C3CCC(CO)CC3)n(C)c2cc1N1C(C(F)(F)F)=CC=CC1C(N)=O.
What is the InChIKey of 1-[2-[4-(hydroxymethyl)cyclohexyl]-6-methoxy-3-methylbenzimidazol-5-yl]-6-(trifluoromethyl)-2H-pyridine-2-carboxamide?
The InChIKey is HPIJFMHNNAFQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O3/c1-29-17-11-18(30-16(21(27)32)4-3-5-20(30)23(24,25)26)19(33-2)10-15(17)28-22(29)14-8-6-13(12-31)7-9-14/h3-5,10-11,13-14,16,31H,6-9,12H2,1-2H3,(H2,27,32).
What are the key properties of 1-[2-[4-(hydroxymethyl)cyclohexyl]-6-methoxy-3-methylbenzimidazol-5-yl]-6-(trifluoromethyl)-2H-pyridine-2-carboxamide?
1-[2-[4-(hydroxymethyl)cyclohexyl]-6-methoxy-3-methylbenzimidazol-5-yl]-6-(trifluoromethyl)-2H-pyridine-2-carboxamide has a molecular weight of 464.49 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(hydroxymethyl)cyclohexyl]-6-methoxy-3-methylbenzimidazol-5-yl]-6-(trifluoromethyl)-2H-pyridine-2-carboxamide is sourced from PubChem (CID 170693388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).