4-[3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methyl-2-oxobenzimidazol-1-yl]benzonitrile;hydrochloride

C29H28ClFN4O2 — CID 139758759

IUPAC4-[3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methyl-2-oxobenzimidazol-1-yl]benzonitrile;hydrochloride
SMILESCc1cccc2c1n(CCN1CCC(C(=O)c3ccc(F)cc3)CC1)c(=O)n2-c1ccc(C#N)cc1.Cl
InChIInChI=1S/C29H27FN4O2.ClH/c1-20-3-2-4-26-27(20)33(29(36)34(26)25-11-5-21(19-31)6-12-25)18-17-32-15-13-23(14-16-32)28(35)22-7-9-24(30)10-8-22;/h2-12,23H,13-18H2,1H3;1H
InChIKeyFKWSIDYISDFHPN-UHFFFAOYSA-N
MW519.02 g/mol
LogP5.13
Rot. Bonds6

About 4-[3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methyl-2-oxobenzimidazol-1-yl]benzonitrile;hydrochloride

4-[3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methyl-2-oxobenzimidazol-1-yl]benzonitrile;hydrochloride (PubChem CID 139758759) has the molecular formula C29H28ClFN4O2 and a molecular weight of 519.02 g/mol. Its IUPAC name is 4-[3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methyl-2-oxobenzimidazol-1-yl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methyl-2-oxobenzimidazol-1-yl]benzonitrile;hydrochloride
PubChem CID139758759
Molecular FormulaC29H28ClFN4O2
Molecular Weight519.02 g/mol
Exact Mass518.19
IUPAC Name4-[3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methyl-2-oxobenzimidazol-1-yl]benzonitrile;hydrochloride
SMILESCc1cccc2c1n(CCN1CCC(C(=O)c3ccc(F)cc3)CC1)c(=O)n2-c1ccc(C#N)cc1.Cl
InChIInChI=1S/C29H27FN4O2.ClH/c1-20-3-2-4-26-27(20)33(29(36)34(26)25-11-5-21(19-31)6-12-25)18-17-32-15-13-23(14-16-32)28(35)22-7-9-24(30)10-8-22;/h2-12,23H,13-18H2,1H3;1H
InChIKeyFKWSIDYISDFHPN-UHFFFAOYSA-N
XLogP5.13
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.02
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methyl-2-oxobenzimidazol-1-yl]benzonitrile;hydrochloride?
The IUPAC name of 4-[3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methyl-2-oxobenzimidazol-1-yl]benzonitrile;hydrochloride (CID 139758759) is 4-[3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methyl-2-oxobenzimidazol-1-yl]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methyl-2-oxobenzimidazol-1-yl]benzonitrile;hydrochloride?
The canonical SMILES for 4-[3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methyl-2-oxobenzimidazol-1-yl]benzonitrile;hydrochloride is Cc1cccc2c1n(CCN1CCC(C(=O)c3ccc(F)cc3)CC1)c(=O)n2-c1ccc(C#N)cc1.Cl.
What is the InChIKey of 4-[3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methyl-2-oxobenzimidazol-1-yl]benzonitrile;hydrochloride?
The InChIKey is FKWSIDYISDFHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O2.ClH/c1-20-3-2-4-26-27(20)33(29(36)34(26)25-11-5-21(19-31)6-12-25)18-17-32-15-13-23(14-16-32)28(35)22-7-9-24(30)10-8-22;/h2-12,23H,13-18H2,1H3;1H.
What are the key properties of 4-[3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methyl-2-oxobenzimidazol-1-yl]benzonitrile;hydrochloride?
4-[3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methyl-2-oxobenzimidazol-1-yl]benzonitrile;hydrochloride has a molecular weight of 519.02 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methyl-2-oxobenzimidazol-1-yl]benzonitrile;hydrochloride is sourced from PubChem (CID 139758759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).