1-[(4-fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]benzimidazol-2-amine

C27H29FN4O — CID 15037469

IUPAC1-[(4-fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]benzimidazol-2-amine
SMILESCOc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)C2)cc1
InChIInChI=1S/C27H29FN4O/c1-33-24-12-8-20(9-13-24)14-16-31-17-15-23(19-31)29-27-30-25-4-2-3-5-26(25)32(27)18-21-6-10-22(28)11-7-21/h2-13,23H,14-19H2,1H3,(H,29,30)
InChIKeyGXGLNUHZGXXOQI-UHFFFAOYSA-N
MW444.55 g/mol
LogP4.96
Rot. Bonds8

About 1-[(4-fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]benzimidazol-2-amine

1-[(4-fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]benzimidazol-2-amine (PubChem CID 15037469) has the molecular formula C27H29FN4O and a molecular weight of 444.55 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]benzimidazol-2-amine.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]benzimidazol-2-amine
PubChem CID15037469
Molecular FormulaC27H29FN4O
Molecular Weight444.55 g/mol
Exact Mass444.23
IUPAC Name1-[(4-fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]benzimidazol-2-amine
SMILESCOc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)C2)cc1
InChIInChI=1S/C27H29FN4O/c1-33-24-12-8-20(9-13-24)14-16-31-17-15-23(19-31)29-27-30-25-4-2-3-5-26(25)32(27)18-21-6-10-22(28)11-7-21/h2-13,23H,14-19H2,1H3,(H,29,30)
InChIKeyGXGLNUHZGXXOQI-UHFFFAOYSA-N
XLogP4.96
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]benzimidazol-2-amine?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]benzimidazol-2-amine (CID 15037469) is 1-[(4-fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]benzimidazol-2-amine.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]benzimidazol-2-amine?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]benzimidazol-2-amine is COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)C2)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]benzimidazol-2-amine?
The InChIKey is GXGLNUHZGXXOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O/c1-33-24-12-8-20(9-13-24)14-16-31-17-15-23(19-31)29-27-30-25-4-2-3-5-26(25)32(27)18-21-6-10-22(28)11-7-21/h2-13,23H,14-19H2,1H3,(H,29,30).
What are the key properties of 1-[(4-fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]benzimidazol-2-amine?
1-[(4-fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]benzimidazol-2-amine has a molecular weight of 444.55 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]benzimidazol-2-amine is sourced from PubChem (CID 15037469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).