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

C51H52BrClN4O4 — CID 159745167

IUPAC4-[1-[5-(2-bromoacetyl)-4-cyclobutyl-2-methylbenzoyl]piperidin-4-yl]benzonitrile;5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoyl chloride
SMILESCc1cc(C2CCC2)c(C(=O)CBr)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1.Cc1cc(C2CCC2)c(C(=O)Cl)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C26H27BrN2O2.C25H25ClN2O2/c1-17-13-23(21-3-2-4-21)24(25(30)15-27)14-22(17)26(31)29-11-9-20(10-12-29)19-7-5-18(16-28)6-8-19;1-16-13-22(20-3-2-4-20)23(24(26)29)14-21(16)25(30)28-11-9-19(10-12-28)18-7-5-17(15-27)6-8-18/h5-8,13-14,20-21H,2-4,9-12,15H2,1H3;5-8,13-14,19-20H,2-4,9-12H2,1H3
InChIKeyNCYKXAAYJQPYPO-UHFFFAOYSA-N
MW900.36 g/mol
LogP11.26
Rot. Bonds9

About 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

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 (PubChem CID 159745167) has the molecular formula C51H52BrClN4O4 and a molecular weight of 900.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[1-[5-(2-bromoacetyl)-4-cyclobutyl-2-methylbenzoyl]piperidin-4-yl]benzonitrile;5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoyl chloride
PubChem CID159745167
Molecular FormulaC51H52BrClN4O4
Molecular Weight900.36 g/mol
Exact Mass898.29
IUPAC Name4-[1-[5-(2-bromoacetyl)-4-cyclobutyl-2-methylbenzoyl]piperidin-4-yl]benzonitrile;5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoyl chloride
SMILESCc1cc(C2CCC2)c(C(=O)CBr)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1.Cc1cc(C2CCC2)c(C(=O)Cl)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C26H27BrN2O2.C25H25ClN2O2/c1-17-13-23(21-3-2-4-21)24(25(30)15-27)14-22(17)26(31)29-11-9-20(10-12-29)19-7-5-18(16-28)6-8-19;1-16-13-22(20-3-2-4-20)23(24(26)29)14-21(16)25(30)28-11-9-19(10-12-28)18-7-5-17(15-27)6-8-18/h5-8,13-14,20-21H,2-4,9-12,15H2,1H3;5-8,13-14,19-20H,2-4,9-12H2,1H3
InChIKeyNCYKXAAYJQPYPO-UHFFFAOYSA-N
XLogP11.26
TPSA122.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.36
LogP ≤ 511.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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
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
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-[5-(2-bromoacetyl)-4-cyclobutyl-2-methylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[4-cyclobutyl-5-(2-ethyl-1H-imidazol-5-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile;propanimidamide;hydrochloride
CID 160533319
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
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
4-[1-[1-(4-cyclobutyl-2-methylphenyl)ethenyl]piperidin-4-yl]benzonitrile
CID 134513386
5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-N-propylbenzamide
CID 130194385
4-[1-[5-(1,5-dimethyl-3,4,6,7-tetrahydro-2H-imidazo[4,5-c]pyridin-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile
CID 139558157
4-[1-[4-(3-aminocyclobutyl)-2-methyl-5-(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)benzoyl]piperidin-4-yl]benzonitrile
CID 155312943
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C2CCC2)c(C(=O)CBr)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1.Cc1cc(C2CCC2)c(C(=O)Cl)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 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?
The InChIKey is NCYKXAAYJQPYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN2O2.C25H25ClN2O2/c1-17-13-23(21-3-2-4-21)24(25(30)15-27)14-22(17)26(31)29-11-9-20(10-12-29)19-7-5-18(16-28)6-8-19;1-16-13-22(20-3-2-4-20)23(24(26)29)14-21(16)25(30)28-11-9-19(10-12-28)18-7-5-17(15-27)6-8-18/h5-8,13-14,20-21H,2-4,9-12,15H2,1H3;5-8,13-14,19-20H,2-4,9-12H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 900.36 g/mol, XLogP of 11.26, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159745167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).