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

C84H102ClN8O4P — CID 159456729

IUPAC4-[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
SMILESC.CC(C)CC(=O)c1ccc(Cl)nc1.CN(C)c1ccccc1-c1ccccc1P(C(C)(C)C)C(C)(C)C.Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1Cc1ccc(C(=O)CC(C)C)cn1.Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1N
InChIInChI=1S/C31H33N3O2.C22H32NP.C20H21N3O.C10H12ClNO.CH4/c1-21(2)16-30(35)27-10-11-29(33-20-27)18-28-17-26(7-4-22(28)3)31(36)34-14-12-25(13-15-34)24-8-5-23(19-32)6-9-24;1-21(2,3)24(22(4,5)6)20-16-12-10-14-18(20)17-13-9-11-15-19(17)23(7)8;1-14-2-5-18(12-19(14)22)20(24)23-10-8-17(9-11-23)16-6-3-15(13-21)4-7-16;1-7(2)5-9(13)8-3-4-10(11)12-6-8;/h4-11,17,20-21,25H,12-16,18H2,1-3H3;9-16H,1-8H3;2-7,12,17H,8-11,22H2,1H3;3-4,6-7H,5H2,1-2H3;1H4
InChIKeyLUBKZKAWDSUBRT-UHFFFAOYSA-N
MW1354.22 g/mol
LogP19.29
Rot. Bonds15

About 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

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 (PubChem CID 159456729) has the molecular formula C84H102ClN8O4P and a molecular weight of 1354.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID159456729
Molecular FormulaC84H102ClN8O4P
Molecular Weight1354.22 g/mol
Exact Mass1352.75
IUPAC Name4-[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
SMILESC.CC(C)CC(=O)c1ccc(Cl)nc1.CN(C)c1ccccc1-c1ccccc1P(C(C)(C)C)C(C)(C)C.Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1Cc1ccc(C(=O)CC(C)C)cn1.Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1N
InChIInChI=1S/C31H33N3O2.C22H32NP.C20H21N3O.C10H12ClNO.CH4/c1-21(2)16-30(35)27-10-11-29(33-20-27)18-28-17-26(7-4-22(28)3)31(36)34-14-12-25(13-15-34)24-8-5-23(19-32)6-9-24;1-21(2,3)24(22(4,5)6)20-16-12-10-14-18(20)17-13-9-11-15-19(17)23(7)8;1-14-2-5-18(12-19(14)22)20(24)23-10-8-17(9-11-23)16-6-3-15(13-21)4-7-16;1-7(2)5-9(13)8-3-4-10(11)12-6-8;/h4-11,17,20-21,25H,12-16,18H2,1-3H3;9-16H,1-8H3;2-7,12,17H,8-11,22H2,1H3;3-4,6-7H,5H2,1-2H3;1H4
InChIKeyLUBKZKAWDSUBRT-UHFFFAOYSA-N
XLogP19.29
TPSA177.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001354.22
LogP ≤ 519.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

4-[1-[3-[(5-butanoyl-2-pyridinyl)methyl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 159982775
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
3-amino-4-methylbenzoic acid;4-[1-(3-amino-4-methylbenzoyl)piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride
CID 162219922
N-[5-[4-(4-cyanophenyl)azepane-1-carbonyl]-2-methylphenyl]-6-(2-methylpropyl)pyridine-3-carboxamide
CID 148998504
6-[1-[4-methyl-3-(4-methyl-2-oxopentyl)benzoyl]piperidin-4-yl]pyridine-3-carbonitrile
CID 149097432
N'-[2-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]acetyl]pyridine-4-carbohydrazide
CID 161392922
6-amino-N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]pyridine-3-carboxamide;N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]quinoline-3-carboxamide
CID 158671350
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
5-N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]pyridine-2,5-dicarboxamide
CID 69165329
4-[1-[(Z)-1-(3-amino-4-methylphenyl)prop-1-enyl]piperidin-4-yl]benzonitrile
CID 89265349

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC(C)CC(=O)c1ccc(Cl)nc1.CN(C)c1ccccc1-c1ccccc1P(C(C)(C)C)C(C)(C)C.Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1Cc1ccc(C(=O)CC(C)C)cn1.Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1N.
What is the InChIKey of 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?
The InChIKey is LUBKZKAWDSUBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O2.C22H32NP.C20H21N3O.C10H12ClNO.CH4/c1-21(2)16-30(35)27-10-11-29(33-20-27)18-28-17-26(7-4-22(28)3)31(36)34-14-12-25(13-15-34)24-8-5-23(19-32)6-9-24;1-21(2,3)24(22(4,5)6)20-16-12-10-14-18(20)17-13-9-11-15-19(17)23(7)8;1-14-2-5-18(12-19(14)22)20(24)23-10-8-17(9-11-23)16-6-3-15(13-21)4-7-16;1-7(2)5-9(13)8-3-4-10(11)12-6-8;/h4-11,17,20-21,25H,12-16,18H2,1-3H3;9-16H,1-8H3;2-7,12,17H,8-11,22H2,1H3;3-4,6-7H,5H2,1-2H3;1H4.
What are the key properties of 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?
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 has a molecular weight of 1354.22 g/mol, XLogP of 19.29, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159456729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).