4-[1-[5-(2-butyl-1H-imidazol-5-yl)-4-cyclobutyl-2-methylbenzoyl]-4-fluoropiperidin-4-yl]benzonitrile

C31H35FN4O — CID 134513333

IUPAC4-[1-[5-(2-butyl-1H-imidazol-5-yl)-4-cyclobutyl-2-methylbenzoyl]-4-fluoropiperidin-4-yl]benzonitrile
SMILESCCCCc1ncc(-c2cc(C(=O)N3CCC(F)(c4ccc(C#N)cc4)CC3)c(C)cc2C2CCC2)[nH]1
InChIInChI=1S/C31H35FN4O/c1-3-4-8-29-34-20-28(35-29)27-18-25(21(2)17-26(27)23-6-5-7-23)30(37)36-15-13-31(32,14-16-36)24-11-9-22(19-33)10-12-24/h9-12,17-18,20,23H,3-8,13-16H2,1-2H3,(H,34,35)
InChIKeyWXLBDSZXZDFTQW-UHFFFAOYSA-N
MW498.65 g/mol
LogP6.97
Rot. Bonds7

About 4-[1-[5-(2-butyl-1H-imidazol-5-yl)-4-cyclobutyl-2-methylbenzoyl]-4-fluoropiperidin-4-yl]benzonitrile

4-[1-[5-(2-butyl-1H-imidazol-5-yl)-4-cyclobutyl-2-methylbenzoyl]-4-fluoropiperidin-4-yl]benzonitrile (PubChem CID 134513333) has the molecular formula C31H35FN4O and a molecular weight of 498.65 g/mol. Its IUPAC name is 4-[1-[5-(2-butyl-1H-imidazol-5-yl)-4-cyclobutyl-2-methylbenzoyl]-4-fluoropiperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[5-(2-butyl-1H-imidazol-5-yl)-4-cyclobutyl-2-methylbenzoyl]-4-fluoropiperidin-4-yl]benzonitrile
PubChem CID134513333
Molecular FormulaC31H35FN4O
Molecular Weight498.65 g/mol
Exact Mass498.28
IUPAC Name4-[1-[5-(2-butyl-1H-imidazol-5-yl)-4-cyclobutyl-2-methylbenzoyl]-4-fluoropiperidin-4-yl]benzonitrile
SMILESCCCCc1ncc(-c2cc(C(=O)N3CCC(F)(c4ccc(C#N)cc4)CC3)c(C)cc2C2CCC2)[nH]1
InChIInChI=1S/C31H35FN4O/c1-3-4-8-29-34-20-28(35-29)27-18-25(21(2)17-26(27)23-6-5-7-23)30(37)36-15-13-31(32,14-16-36)24-11-9-22(19-33)10-12-24/h9-12,17-18,20,23H,3-8,13-16H2,1-2H3,(H,34,35)
InChIKeyWXLBDSZXZDFTQW-UHFFFAOYSA-N
XLogP6.97
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.65
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-(2-butyl-1H-imidazol-5-yl)-4-cyclobutyl-2-methylbenzoyl]-4-fluoropiperidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[5-(2-butyl-1H-imidazol-5-yl)-4-cyclobutyl-2-methylbenzoyl]-4-fluoropiperidin-4-yl]benzonitrile (CID 134513333) is 4-[1-[5-(2-butyl-1H-imidazol-5-yl)-4-cyclobutyl-2-methylbenzoyl]-4-fluoropiperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[5-(2-butyl-1H-imidazol-5-yl)-4-cyclobutyl-2-methylbenzoyl]-4-fluoropiperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[5-(2-butyl-1H-imidazol-5-yl)-4-cyclobutyl-2-methylbenzoyl]-4-fluoropiperidin-4-yl]benzonitrile is CCCCc1ncc(-c2cc(C(=O)N3CCC(F)(c4ccc(C#N)cc4)CC3)c(C)cc2C2CCC2)[nH]1.
What is the InChIKey of 4-[1-[5-(2-butyl-1H-imidazol-5-yl)-4-cyclobutyl-2-methylbenzoyl]-4-fluoropiperidin-4-yl]benzonitrile?
The InChIKey is WXLBDSZXZDFTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN4O/c1-3-4-8-29-34-20-28(35-29)27-18-25(21(2)17-26(27)23-6-5-7-23)30(37)36-15-13-31(32,14-16-36)24-11-9-22(19-33)10-12-24/h9-12,17-18,20,23H,3-8,13-16H2,1-2H3,(H,34,35).
What are the key properties of 4-[1-[5-(2-butyl-1H-imidazol-5-yl)-4-cyclobutyl-2-methylbenzoyl]-4-fluoropiperidin-4-yl]benzonitrile?
4-[1-[5-(2-butyl-1H-imidazol-5-yl)-4-cyclobutyl-2-methylbenzoyl]-4-fluoropiperidin-4-yl]benzonitrile has a molecular weight of 498.65 g/mol, XLogP of 6.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-(2-butyl-1H-imidazol-5-yl)-4-cyclobutyl-2-methylbenzoyl]-4-fluoropiperidin-4-yl]benzonitrile is sourced from PubChem (CID 134513333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).