2-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-propan-2-ylbenzimidazol-4-amine

C27H26FN5O — CID 66679082

IUPAC2-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-propan-2-ylbenzimidazol-4-amine
SMILESCOc1cc(Nc2cccc3c2nc(-c2ccc(F)cc2)n3C(C)C)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H26FN5O/c1-17(2)33-24-7-5-6-22(26(24)31-27(33)19-8-10-20(28)11-9-19)30-21-12-13-23(25(14-21)34-4)32-15-18(3)29-16-32/h5-17,30H,1-4H3
InChIKeyPKOGOXGNANMYSK-UHFFFAOYSA-N
MW455.54 g/mol
LogP6.67
Rot. Bonds6

About 2-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-propan-2-ylbenzimidazol-4-amine

2-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-propan-2-ylbenzimidazol-4-amine (PubChem CID 66679082) has the molecular formula C27H26FN5O and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-propan-2-ylbenzimidazol-4-amine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-propan-2-ylbenzimidazol-4-amine
PubChem CID66679082
Molecular FormulaC27H26FN5O
Molecular Weight455.54 g/mol
Exact Mass455.21
IUPAC Name2-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-propan-2-ylbenzimidazol-4-amine
SMILESCOc1cc(Nc2cccc3c2nc(-c2ccc(F)cc2)n3C(C)C)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H26FN5O/c1-17(2)33-24-7-5-6-22(26(24)31-27(33)19-8-10-20(28)11-9-19)30-21-12-13-23(25(14-21)34-4)32-15-18(3)29-16-32/h5-17,30H,1-4H3
InChIKeyPKOGOXGNANMYSK-UHFFFAOYSA-N
XLogP6.67
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.54
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-propan-2-ylbenzimidazol-4-amine?
The IUPAC name of 2-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-propan-2-ylbenzimidazol-4-amine (CID 66679082) is 2-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-propan-2-ylbenzimidazol-4-amine.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-propan-2-ylbenzimidazol-4-amine?
The canonical SMILES for 2-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-propan-2-ylbenzimidazol-4-amine is COc1cc(Nc2cccc3c2nc(-c2ccc(F)cc2)n3C(C)C)ccc1-n1cnc(C)c1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-propan-2-ylbenzimidazol-4-amine?
The InChIKey is PKOGOXGNANMYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O/c1-17(2)33-24-7-5-6-22(26(24)31-27(33)19-8-10-20(28)11-9-19)30-21-12-13-23(25(14-21)34-4)32-15-18(3)29-16-32/h5-17,30H,1-4H3.
What are the key properties of 2-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-propan-2-ylbenzimidazol-4-amine?
2-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-propan-2-ylbenzimidazol-4-amine has a molecular weight of 455.54 g/mol, XLogP of 6.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-propan-2-ylbenzimidazol-4-amine is sourced from PubChem (CID 66679082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).