4-[1-[3-[(5-butanoyl-2-pyridinyl)methyl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile

C30H31N3O2 — CID 159982775

IUPAC4-[1-[3-[(5-butanoyl-2-pyridinyl)methyl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile
SMILESCCCC(=O)c1ccc(Cc2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)ccc2C)nc1
InChIInChI=1S/C30H31N3O2/c1-3-4-29(34)26-11-12-28(32-20-26)18-27-17-25(8-5-21(27)2)30(35)33-15-13-24(14-16-33)23-9-6-22(19-31)7-10-23/h5-12,17,20,24H,3-4,13-16,18H2,1-2H3
InChIKeyOFZDYVKTXYTMNX-UHFFFAOYSA-N
MW465.60 g/mol
LogP5.86
Rot. Bonds7

About 4-[1-[3-[(5-butanoyl-2-pyridinyl)methyl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile

4-[1-[3-[(5-butanoyl-2-pyridinyl)methyl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile (PubChem CID 159982775) has the molecular formula C30H31N3O2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 4-[1-[3-[(5-butanoyl-2-pyridinyl)methyl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[3-[(5-butanoyl-2-pyridinyl)methyl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile
PubChem CID159982775
Molecular FormulaC30H31N3O2
Molecular Weight465.60 g/mol
Exact Mass465.24
IUPAC Name4-[1-[3-[(5-butanoyl-2-pyridinyl)methyl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile
SMILESCCCC(=O)c1ccc(Cc2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)ccc2C)nc1
InChIInChI=1S/C30H31N3O2/c1-3-4-29(34)26-11-12-28(32-20-26)18-27-17-25(8-5-21(27)2)30(35)33-15-13-24(14-16-33)23-9-6-22(19-31)7-10-23/h5-12,17,20,24H,3-4,13-16,18H2,1-2H3
InChIKeyOFZDYVKTXYTMNX-UHFFFAOYSA-N
XLogP5.86
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[4-methyl-3-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methyl]benzoyl]piperidin-4-yl]benzonitrile
CID 159475026
1-[6-[[5-[4-(4-ethynylphenyl)piperidine-1-carbonyl]-2-methylphenyl]methyl]-3-pyridinyl]-3-methylbutan-1-one;4-[1-[4-methyl-3-[[6-(propan-2-ylamino)-3H-pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoyl]piperidin-4-yl]benzonitrile
CID 158021886
N'-[2-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]acetyl]pyridine-4-carbohydrazide
CID 161392922
4-[1-(3-amino-4-methylbenzoyl)piperidin-4-yl]benzonitrile;1-(6-chloro-3-pyridinyl)-3-methylbutan-1-one;2-(2-ditert-butylphosphanylphenyl)-N,N-dimethylaniline;methane;4-[1-[4-methyl-3-[[5-(3-methylbutanoyl)-2-pyridinyl]methyl]benzoyl]piperidin-4-yl]benzonitrile
CID 159456729
N-[5-[4-(4-cyanophenyl)azepane-1-carbonyl]-2-methylphenyl]-6-(2-methylpropyl)pyridine-3-carboxamide
CID 148998504
5-N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]pyridine-2,5-dicarboxamide
CID 69165329
4-[1-[3-(2-cyclopropyl-1H-imidazol-5-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 176753146
3-[N-carbamoyl-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]propanamide
CID 68952546
4-[1-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 90874745
N-butan-2-yl-6-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]pyridine-3-carboxamide
CID 126514803
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-6-[2-hydroxyethyl(methyl)amino]pyridine-3-carboxamide
CID 69166223
3-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]pentan-3-ylurea
CID 69168670

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[(5-butanoyl-2-pyridinyl)methyl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[3-[(5-butanoyl-2-pyridinyl)methyl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile (CID 159982775) is 4-[1-[3-[(5-butanoyl-2-pyridinyl)methyl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[3-[(5-butanoyl-2-pyridinyl)methyl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[3-[(5-butanoyl-2-pyridinyl)methyl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile is CCCC(=O)c1ccc(Cc2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)ccc2C)nc1.
What is the InChIKey of 4-[1-[3-[(5-butanoyl-2-pyridinyl)methyl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile?
The InChIKey is OFZDYVKTXYTMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O2/c1-3-4-29(34)26-11-12-28(32-20-26)18-27-17-25(8-5-21(27)2)30(35)33-15-13-24(14-16-33)23-9-6-22(19-31)7-10-23/h5-12,17,20,24H,3-4,13-16,18H2,1-2H3.
What are the key properties of 4-[1-[3-[(5-butanoyl-2-pyridinyl)methyl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile?
4-[1-[3-[(5-butanoyl-2-pyridinyl)methyl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile has a molecular weight of 465.60 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-[(5-butanoyl-2-pyridinyl)methyl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile is sourced from PubChem (CID 159982775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).