2-(4-fluorophenyl)-N-[3-methoxy-4-(1-methyltriazol-4-yl)phenyl]-1-methylbenzimidazol-4-amine

C24H21FN6O — CID 67005238

IUPAC2-(4-fluorophenyl)-N-[3-methoxy-4-(1-methyltriazol-4-yl)phenyl]-1-methylbenzimidazol-4-amine
SMILESCOc1cc(Nc2cccc3c2nc(-c2ccc(F)cc2)n3C)ccc1-c1cn(C)nn1
InChIInChI=1S/C24H21FN6O/c1-30-14-20(28-29-30)18-12-11-17(13-22(18)32-3)26-19-5-4-6-21-23(19)27-24(31(21)2)15-7-9-16(25)10-8-15/h4-14,26H,1-3H3
InChIKeyXMTLBLJSPRHMKL-UHFFFAOYSA-N
MW428.47 g/mol
LogP4.93
Rot. Bonds5

About 2-(4-fluorophenyl)-N-[3-methoxy-4-(1-methyltriazol-4-yl)phenyl]-1-methylbenzimidazol-4-amine

2-(4-fluorophenyl)-N-[3-methoxy-4-(1-methyltriazol-4-yl)phenyl]-1-methylbenzimidazol-4-amine (PubChem CID 67005238) has the molecular formula C24H21FN6O and a molecular weight of 428.47 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[3-methoxy-4-(1-methyltriazol-4-yl)phenyl]-1-methylbenzimidazol-4-amine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[3-methoxy-4-(1-methyltriazol-4-yl)phenyl]-1-methylbenzimidazol-4-amine
PubChem CID67005238
Molecular FormulaC24H21FN6O
Molecular Weight428.47 g/mol
Exact Mass428.18
IUPAC Name2-(4-fluorophenyl)-N-[3-methoxy-4-(1-methyltriazol-4-yl)phenyl]-1-methylbenzimidazol-4-amine
SMILESCOc1cc(Nc2cccc3c2nc(-c2ccc(F)cc2)n3C)ccc1-c1cn(C)nn1
InChIInChI=1S/C24H21FN6O/c1-30-14-20(28-29-30)18-12-11-17(13-22(18)32-3)26-19-5-4-6-21-23(19)27-24(31(21)2)15-7-9-16(25)10-8-15/h4-14,26H,1-3H3
InChIKeyXMTLBLJSPRHMKL-UHFFFAOYSA-N
XLogP4.93
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[3-methoxy-4-(1-methyltriazol-4-yl)phenyl]-1-methylbenzimidazol-4-amine?
The IUPAC name of 2-(4-fluorophenyl)-N-[3-methoxy-4-(1-methyltriazol-4-yl)phenyl]-1-methylbenzimidazol-4-amine (CID 67005238) is 2-(4-fluorophenyl)-N-[3-methoxy-4-(1-methyltriazol-4-yl)phenyl]-1-methylbenzimidazol-4-amine.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[3-methoxy-4-(1-methyltriazol-4-yl)phenyl]-1-methylbenzimidazol-4-amine?
The canonical SMILES for 2-(4-fluorophenyl)-N-[3-methoxy-4-(1-methyltriazol-4-yl)phenyl]-1-methylbenzimidazol-4-amine is COc1cc(Nc2cccc3c2nc(-c2ccc(F)cc2)n3C)ccc1-c1cn(C)nn1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[3-methoxy-4-(1-methyltriazol-4-yl)phenyl]-1-methylbenzimidazol-4-amine?
The InChIKey is XMTLBLJSPRHMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O/c1-30-14-20(28-29-30)18-12-11-17(13-22(18)32-3)26-19-5-4-6-21-23(19)27-24(31(21)2)15-7-9-16(25)10-8-15/h4-14,26H,1-3H3.
What are the key properties of 2-(4-fluorophenyl)-N-[3-methoxy-4-(1-methyltriazol-4-yl)phenyl]-1-methylbenzimidazol-4-amine?
2-(4-fluorophenyl)-N-[3-methoxy-4-(1-methyltriazol-4-yl)phenyl]-1-methylbenzimidazol-4-amine has a molecular weight of 428.47 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[3-methoxy-4-(1-methyltriazol-4-yl)phenyl]-1-methylbenzimidazol-4-amine is sourced from PubChem (CID 67005238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).