5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-N,4-dimethylbenzamide;5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoic acid;methanamine

C52H60N6O5 — CID 158788228

IUPAC5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-N,4-dimethylbenzamide;5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoic acid;methanamine
SMILESCN.CNC(=O)c1cc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)c(C)cc1C1CCC1.Cc1cc(C2CCC2)c(C(=O)O)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C26H29N3O2.C25H26N2O3.CH5N/c1-17-14-23(21-4-3-5-21)24(25(30)28-2)15-22(17)26(31)29-12-10-20(11-13-29)19-8-6-18(16-27)7-9-19;1-16-13-22(20-3-2-4-20)23(25(29)30)14-21(16)24(28)27-11-9-19(10-12-27)18-7-5-17(15-26)6-8-18;1-2/h6-9,14-15,20-21H,3-5,10-13H2,1-2H3,(H,28,30);5-8,13-14,19-20H,2-4,9-12H2,1H3,(H,29,30);2H2,1H3
InChIKeyIRYIISSUXQYQJK-UHFFFAOYSA-N
MW849.09 g/mol
LogP8.94
Rot. Bonds8

About 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-N,4-dimethylbenzamide;5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoic acid;methanamine

5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-N,4-dimethylbenzamide;5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoic acid;methanamine (PubChem CID 158788228) has the molecular formula C52H60N6O5 and a molecular weight of 849.09 g/mol. Its IUPAC name is 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-N,4-dimethylbenzamide;5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoic acid;methanamine.

Molecular Properties

Compound Name5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-N,4-dimethylbenzamide;5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoic acid;methanamine
PubChem CID158788228
Molecular FormulaC52H60N6O5
Molecular Weight849.09 g/mol
Exact Mass848.46
IUPAC Name5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-N,4-dimethylbenzamide;5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoic acid;methanamine
SMILESCN.CNC(=O)c1cc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)c(C)cc1C1CCC1.Cc1cc(C2CCC2)c(C(=O)O)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C26H29N3O2.C25H26N2O3.CH5N/c1-17-14-23(21-4-3-5-21)24(25(30)28-2)15-22(17)26(31)29-12-10-20(11-13-29)19-8-6-18(16-27)7-9-19;1-16-13-22(20-3-2-4-20)23(25(29)30)14-21(16)24(28)27-11-9-19(10-12-27)18-7-5-17(15-26)6-8-18;1-2/h6-9,14-15,20-21H,3-5,10-13H2,1-2H3,(H,28,30);5-8,13-14,19-20H,2-4,9-12H2,1H3,(H,29,30);2H2,1H3
InChIKeyIRYIISSUXQYQJK-UHFFFAOYSA-N
XLogP8.94
TPSA180.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.09
LogP ≤ 58.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-N,4-dimethylbenzamide;5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoic acid;methanamine with MolForge

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Related Compounds

5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoic acid;methanol;methyl 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoate
CID 157214542
4-[1-(4-cyclobutyl-5-formyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile
CID 86672547
4-[1-(4-cyclobutyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile
CID 141349847
4-[1-[5-(2-bromoacetyl)-4-cyclobutyl-2-methylbenzoyl]piperidin-4-yl]benzonitrile;5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoyl chloride
CID 159745167
2-cyclobutyl-5-(4-imidazo[1,2-a]pyridin-6-ylpiperidine-1-carbonyl)-N,4-dimethylbenzamide
CID 90066765
2-cyclobutyl-5-[4-(1H-indazol-5-yl)piperidine-1-carbonyl]-N,4-dimethylbenzamide;4-cyclobutyl-2-methyl-5-(methylcarbamoyl)benzoic acid;5-piperidin-4-yl-1H-indazole
CID 160528771
5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-ethylbenzohydrazide;hydrazine;methanol;methyl 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-ethylbenzoate;hydrate
CID 161317526
5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-N-propylbenzamide
CID 130194385
4-[1-[4-cyclopentyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile;molecular hydrogen
CID 176574142
2-cyclobutyl-5-(4-imidazo[1,5-a]pyridin-7-ylpiperidine-1-carbonyl)-N,4-dimethylbenzamide;ethane;methanol
CID 168884255
4-[1-[1-(4-cyclobutyl-2-methylphenyl)ethenyl]piperidin-4-yl]benzonitrile
CID 134513386
2-methylpropyl N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2,4-dimethylphenyl]carbamate
CID 24987425

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-N,4-dimethylbenzamide;5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoic acid;methanamine?
The IUPAC name of 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-N,4-dimethylbenzamide;5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoic acid;methanamine (CID 158788228) is 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-N,4-dimethylbenzamide;5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoic acid;methanamine.
What is the SMILES notation for 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-N,4-dimethylbenzamide;5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoic acid;methanamine?
The canonical SMILES for 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-N,4-dimethylbenzamide;5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoic acid;methanamine is CN.CNC(=O)c1cc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)c(C)cc1C1CCC1.Cc1cc(C2CCC2)c(C(=O)O)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-N,4-dimethylbenzamide;5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoic acid;methanamine?
The InChIKey is IRYIISSUXQYQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2.C25H26N2O3.CH5N/c1-17-14-23(21-4-3-5-21)24(25(30)28-2)15-22(17)26(31)29-12-10-20(11-13-29)19-8-6-18(16-27)7-9-19;1-16-13-22(20-3-2-4-20)23(25(29)30)14-21(16)24(28)27-11-9-19(10-12-27)18-7-5-17(15-26)6-8-18;1-2/h6-9,14-15,20-21H,3-5,10-13H2,1-2H3,(H,28,30);5-8,13-14,19-20H,2-4,9-12H2,1H3,(H,29,30);2H2,1H3.
What are the key properties of 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-N,4-dimethylbenzamide;5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoic acid;methanamine?
5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-N,4-dimethylbenzamide;5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoic acid;methanamine has a molecular weight of 849.09 g/mol, XLogP of 8.94, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-N,4-dimethylbenzamide;5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoic acid;methanamine is sourced from PubChem (CID 158788228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).