N-[4-[5-methoxy-2-(trifluoromethyl)-1,3-dihydrobenzimidazol-2-yl]phenyl]pyridine-4-carboxamide

C21H17F3N4O2 — CID 69330012

IUPACN-[4-[5-methoxy-2-(trifluoromethyl)-1,3-dihydrobenzimidazol-2-yl]phenyl]pyridine-4-carboxamide
SMILESCOc1ccc2c(c1)NC(c1ccc(NC(=O)c3ccncc3)cc1)(C(F)(F)F)N2
InChIInChI=1S/C21H17F3N4O2/c1-30-16-6-7-17-18(12-16)28-20(27-17,21(22,23)24)14-2-4-15(5-3-14)26-19(29)13-8-10-25-11-9-13/h2-12,27-28H,1H3,(H,26,29)
InChIKeyRUEFJUOCSTVRIQ-UHFFFAOYSA-N
MW414.39 g/mol
LogP4.60
Rot. Bonds4

About N-[4-[5-methoxy-2-(trifluoromethyl)-1,3-dihydrobenzimidazol-2-yl]phenyl]pyridine-4-carboxamide

N-[4-[5-methoxy-2-(trifluoromethyl)-1,3-dihydrobenzimidazol-2-yl]phenyl]pyridine-4-carboxamide (PubChem CID 69330012) has the molecular formula C21H17F3N4O2 and a molecular weight of 414.39 g/mol. Its IUPAC name is N-[4-[5-methoxy-2-(trifluoromethyl)-1,3-dihydrobenzimidazol-2-yl]phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[5-methoxy-2-(trifluoromethyl)-1,3-dihydrobenzimidazol-2-yl]phenyl]pyridine-4-carboxamide
PubChem CID69330012
Molecular FormulaC21H17F3N4O2
Molecular Weight414.39 g/mol
Exact Mass414.13
IUPAC NameN-[4-[5-methoxy-2-(trifluoromethyl)-1,3-dihydrobenzimidazol-2-yl]phenyl]pyridine-4-carboxamide
SMILESCOc1ccc2c(c1)NC(c1ccc(NC(=O)c3ccncc3)cc1)(C(F)(F)F)N2
InChIInChI=1S/C21H17F3N4O2/c1-30-16-6-7-17-18(12-16)28-20(27-17,21(22,23)24)14-2-4-15(5-3-14)26-19(29)13-8-10-25-11-9-13/h2-12,27-28H,1H3,(H,26,29)
InChIKeyRUEFJUOCSTVRIQ-UHFFFAOYSA-N
XLogP4.60
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-methoxy-2-(trifluoromethyl)-1,3-dihydrobenzimidazol-2-yl]phenyl]pyridine-4-carboxamide?
The IUPAC name of N-[4-[5-methoxy-2-(trifluoromethyl)-1,3-dihydrobenzimidazol-2-yl]phenyl]pyridine-4-carboxamide (CID 69330012) is N-[4-[5-methoxy-2-(trifluoromethyl)-1,3-dihydrobenzimidazol-2-yl]phenyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[4-[5-methoxy-2-(trifluoromethyl)-1,3-dihydrobenzimidazol-2-yl]phenyl]pyridine-4-carboxamide?
The canonical SMILES for N-[4-[5-methoxy-2-(trifluoromethyl)-1,3-dihydrobenzimidazol-2-yl]phenyl]pyridine-4-carboxamide is COc1ccc2c(c1)NC(c1ccc(NC(=O)c3ccncc3)cc1)(C(F)(F)F)N2.
What is the InChIKey of N-[4-[5-methoxy-2-(trifluoromethyl)-1,3-dihydrobenzimidazol-2-yl]phenyl]pyridine-4-carboxamide?
The InChIKey is RUEFJUOCSTVRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O2/c1-30-16-6-7-17-18(12-16)28-20(27-17,21(22,23)24)14-2-4-15(5-3-14)26-19(29)13-8-10-25-11-9-13/h2-12,27-28H,1H3,(H,26,29).
What are the key properties of N-[4-[5-methoxy-2-(trifluoromethyl)-1,3-dihydrobenzimidazol-2-yl]phenyl]pyridine-4-carboxamide?
N-[4-[5-methoxy-2-(trifluoromethyl)-1,3-dihydrobenzimidazol-2-yl]phenyl]pyridine-4-carboxamide has a molecular weight of 414.39 g/mol, XLogP of 4.60, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-methoxy-2-(trifluoromethyl)-1,3-dihydrobenzimidazol-2-yl]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 69330012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).