[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methanone

C29H30FN3O2 — CID 10917690

IUPAC[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methanone
SMILESCOc1ccc(CCN2CCC(C(=O)c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C29H30FN3O2/c1-35-25-12-8-21(9-13-25)14-17-32-18-15-23(16-19-32)28(34)29-31-26-4-2-3-5-27(26)33(29)20-22-6-10-24(30)11-7-22/h2-13,23H,14-20H2,1H3
InChIKeyDIPBPGRFGZKMEF-UHFFFAOYSA-N
MW471.58 g/mol
LogP5.37
Rot. Bonds8

About [1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methanone

[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methanone (PubChem CID 10917690) has the molecular formula C29H30FN3O2 and a molecular weight of 471.58 g/mol. Its IUPAC name is [1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methanone
PubChem CID10917690
Molecular FormulaC29H30FN3O2
Molecular Weight471.58 g/mol
Exact Mass471.23
IUPAC Name[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methanone
SMILESCOc1ccc(CCN2CCC(C(=O)c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C29H30FN3O2/c1-35-25-12-8-21(9-13-25)14-17-32-18-15-23(16-19-32)28(34)29-31-26-4-2-3-5-27(26)33(29)20-22-6-10-24(30)11-7-22/h2-13,23H,14-20H2,1H3
InChIKeyDIPBPGRFGZKMEF-UHFFFAOYSA-N
XLogP5.37
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.58
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methanone?
The IUPAC name of [1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methanone (CID 10917690) is [1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methanone.
What is the SMILES notation for [1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methanone?
The canonical SMILES for [1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methanone is COc1ccc(CCN2CCC(C(=O)c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of [1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methanone?
The InChIKey is DIPBPGRFGZKMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O2/c1-35-25-12-8-21(9-13-25)14-17-32-18-15-23(16-19-32)28(34)29-31-26-4-2-3-5-27(26)33(29)20-22-6-10-24(30)11-7-22/h2-13,23H,14-20H2,1H3.
What are the key properties of [1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methanone?
[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methanone has a molecular weight of 471.58 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methanone is sourced from PubChem (CID 10917690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).