N-[1-(3-bromophenyl)-3-propoxypropan-2-yl]-1-(2-cyano-4-fluorophenyl)piperidine-4-carboxamide

C25H29BrFN3O2 — CID 167764929

IUPACN-[1-(3-bromophenyl)-3-propoxypropan-2-yl]-1-(2-cyano-4-fluorophenyl)piperidine-4-carboxamide
SMILESCCCOCC(Cc1cccc(Br)c1)NC(=O)C1CCN(c2ccc(F)cc2C#N)CC1
InChIInChI=1S/C25H29BrFN3O2/c1-2-12-32-17-23(14-18-4-3-5-21(26)13-18)29-25(31)19-8-10-30(11-9-19)24-7-6-22(27)15-20(24)16-28/h3-7,13,15,19,23H,2,8-12,14,17H2,1H3,(H,29,31)
InChIKeyKIPCOEAUYNAJDY-UHFFFAOYSA-N
MW502.43 g/mol
LogP4.83
Rot. Bonds9

About N-[1-(3-bromophenyl)-3-propoxypropan-2-yl]-1-(2-cyano-4-fluorophenyl)piperidine-4-carboxamide

N-[1-(3-bromophenyl)-3-propoxypropan-2-yl]-1-(2-cyano-4-fluorophenyl)piperidine-4-carboxamide (PubChem CID 167764929) has the molecular formula C25H29BrFN3O2 and a molecular weight of 502.43 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)-3-propoxypropan-2-yl]-1-(2-cyano-4-fluorophenyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)-3-propoxypropan-2-yl]-1-(2-cyano-4-fluorophenyl)piperidine-4-carboxamide
PubChem CID167764929
Molecular FormulaC25H29BrFN3O2
Molecular Weight502.43 g/mol
Exact Mass501.14
IUPAC NameN-[1-(3-bromophenyl)-3-propoxypropan-2-yl]-1-(2-cyano-4-fluorophenyl)piperidine-4-carboxamide
SMILESCCCOCC(Cc1cccc(Br)c1)NC(=O)C1CCN(c2ccc(F)cc2C#N)CC1
InChIInChI=1S/C25H29BrFN3O2/c1-2-12-32-17-23(14-18-4-3-5-21(26)13-18)29-25(31)19-8-10-30(11-9-19)24-7-6-22(27)15-20(24)16-28/h3-7,13,15,19,23H,2,8-12,14,17H2,1H3,(H,29,31)
InChIKeyKIPCOEAUYNAJDY-UHFFFAOYSA-N
XLogP4.83
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.43
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(2-cyano-4-fluorophenyl)piperidine-4-carboxylate
CID 63673144
1-(2-cyano-4-fluorophenyl)-N-[2-(ethoxymethyl)phenyl]piperidine-4-carboxamide
CID 167954599
N-benzyl-1-(2-cyano-4-fluorophenyl)-N-[2-(methylamino)-2-oxoethyl]piperidine-4-carboxamide
CID 167874595
1-(5-bromo-2-cyanophenyl)-N-methylpiperidine-4-carboxamide
CID 114901547
ethyl 1-(2-cyano-5-fluorophenyl)piperidine-4-carboxylate
CID 171316298
5-fluoro-2-[4-(methoxymethyl)piperidin-1-yl]benzonitrile
CID 63978241
1-[2-cyano-4-(trifluoromethyl)phenyl]-N-propylpiperidine-4-carboxamide
CID 133373440
5-bromo-2-(4-ethylpiperidin-1-yl)benzonitrile
CID 114890510
1-(4-amino-2-cyanophenyl)-N-methylpiperidine-4-carboxamide
CID 61296551
1-(2-fluorophenyl)-N-pentan-3-ylpiperidine-4-carboxamide
CID 17152735
1-(2-cyano-4-ethylphenyl)piperidine-4-carboxylic acid
CID 134499367
methyl 2-[1-(2-cyano-4-fluorophenyl)piperidine-4-carbonyl]-1-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 167937369

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)-3-propoxypropan-2-yl]-1-(2-cyano-4-fluorophenyl)piperidine-4-carboxamide?
The IUPAC name of N-[1-(3-bromophenyl)-3-propoxypropan-2-yl]-1-(2-cyano-4-fluorophenyl)piperidine-4-carboxamide (CID 167764929) is N-[1-(3-bromophenyl)-3-propoxypropan-2-yl]-1-(2-cyano-4-fluorophenyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[1-(3-bromophenyl)-3-propoxypropan-2-yl]-1-(2-cyano-4-fluorophenyl)piperidine-4-carboxamide?
The canonical SMILES for N-[1-(3-bromophenyl)-3-propoxypropan-2-yl]-1-(2-cyano-4-fluorophenyl)piperidine-4-carboxamide is CCCOCC(Cc1cccc(Br)c1)NC(=O)C1CCN(c2ccc(F)cc2C#N)CC1.
What is the InChIKey of N-[1-(3-bromophenyl)-3-propoxypropan-2-yl]-1-(2-cyano-4-fluorophenyl)piperidine-4-carboxamide?
The InChIKey is KIPCOEAUYNAJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrFN3O2/c1-2-12-32-17-23(14-18-4-3-5-21(26)13-18)29-25(31)19-8-10-30(11-9-19)24-7-6-22(27)15-20(24)16-28/h3-7,13,15,19,23H,2,8-12,14,17H2,1H3,(H,29,31).
What are the key properties of N-[1-(3-bromophenyl)-3-propoxypropan-2-yl]-1-(2-cyano-4-fluorophenyl)piperidine-4-carboxamide?
N-[1-(3-bromophenyl)-3-propoxypropan-2-yl]-1-(2-cyano-4-fluorophenyl)piperidine-4-carboxamide has a molecular weight of 502.43 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)-3-propoxypropan-2-yl]-1-(2-cyano-4-fluorophenyl)piperidine-4-carboxamide is sourced from PubChem (CID 167764929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).