N-(4-bromo-2-methylphenyl)-4-cyano-4-phenylpiperidine-1-carboxamide

C20H20BrN3O — CID 3822406

IUPACN-(4-bromo-2-methylphenyl)-4-cyano-4-phenylpiperidine-1-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)N1CCC(C#N)(c2ccccc2)CC1
InChIInChI=1S/C20H20BrN3O/c1-15-13-17(21)7-8-18(15)23-19(25)24-11-9-20(14-22,10-12-24)16-5-3-2-4-6-16/h2-8,13H,9-12H2,1H3,(H,23,25)
InChIKeyZXVMUZXOYYMRCN-UHFFFAOYSA-N
MW398.30 g/mol
LogP4.85
Rot. Bonds2

About N-(4-bromo-2-methylphenyl)-4-cyano-4-phenylpiperidine-1-carboxamide

N-(4-bromo-2-methylphenyl)-4-cyano-4-phenylpiperidine-1-carboxamide (PubChem CID 3822406) has the molecular formula C20H20BrN3O and a molecular weight of 398.30 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-4-cyano-4-phenylpiperidine-1-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-4-cyano-4-phenylpiperidine-1-carboxamide
PubChem CID3822406
Molecular FormulaC20H20BrN3O
Molecular Weight398.30 g/mol
Exact Mass397.08
IUPAC NameN-(4-bromo-2-methylphenyl)-4-cyano-4-phenylpiperidine-1-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)N1CCC(C#N)(c2ccccc2)CC1
InChIInChI=1S/C20H20BrN3O/c1-15-13-17(21)7-8-18(15)23-19(25)24-11-9-20(14-22,10-12-24)16-5-3-2-4-6-16/h2-8,13H,9-12H2,1H3,(H,23,25)
InChIKeyZXVMUZXOYYMRCN-UHFFFAOYSA-N
XLogP4.85
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-cyano-N-(2-methylphenyl)-4-phenylpiperidine-1-carboxamide
CID 3864975
4-cyano-N-(2-ethylphenyl)-4-phenylpiperidine-1-carboxamide
CID 3861868
4-cyano-N-(2-methylsulfanylphenyl)-4-phenylpiperidine-1-carboxamide
CID 3488591
4-cyano-N-(2-fluorophenyl)-4-phenylpiperidine-1-carboxamide
CID 3249682
4-cyano-N-naphthalen-1-yl-4-phenylpiperidine-1-carboxamide
CID 4576172
N-(4-bromo-2-methylphenyl)-4-formylpiperazine-1-carboxamide
CID 23848858
4-cyano-N-(3-iodophenyl)-4-phenylpiperidine-1-carboxamide
CID 3717988
butyl 2-[(4-cyano-4-phenylpiperidine-1-carbonyl)amino]benzoate
CID 4987941
(3S,5S)-N-(4-bromo-2-methylphenyl)-3,5-dimethylpiperidine-1-carboxamide
CID 51945173
N-(4-carbamoyl-2-methylphenyl)-4-cyano-4-methylpiperidine-1-carboxamide
CID 119072401
N-(4-bromo-2-methylphenyl)-1-cyanocyclopentane-1-carboxamide
CID 51224336
N-(4-bromo-2-methylphenyl)-4-(5-methyl-1,2-oxazol-3-yl)piperazine-1-carboxamide
CID 113114627

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-4-cyano-4-phenylpiperidine-1-carboxamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-4-cyano-4-phenylpiperidine-1-carboxamide (CID 3822406) is N-(4-bromo-2-methylphenyl)-4-cyano-4-phenylpiperidine-1-carboxamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-4-cyano-4-phenylpiperidine-1-carboxamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-4-cyano-4-phenylpiperidine-1-carboxamide is Cc1cc(Br)ccc1NC(=O)N1CCC(C#N)(c2ccccc2)CC1.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-4-cyano-4-phenylpiperidine-1-carboxamide?
The InChIKey is ZXVMUZXOYYMRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O/c1-15-13-17(21)7-8-18(15)23-19(25)24-11-9-20(14-22,10-12-24)16-5-3-2-4-6-16/h2-8,13H,9-12H2,1H3,(H,23,25).
What are the key properties of N-(4-bromo-2-methylphenyl)-4-cyano-4-phenylpiperidine-1-carboxamide?
N-(4-bromo-2-methylphenyl)-4-cyano-4-phenylpiperidine-1-carboxamide has a molecular weight of 398.30 g/mol, XLogP of 4.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-4-cyano-4-phenylpiperidine-1-carboxamide is sourced from PubChem (CID 3822406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).