1-(2-nitrophenyl)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide

C21H22F3N3O3 — CID 46600224

IUPAC1-(2-nitrophenyl)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide
SMILESCC(NC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H22F3N3O3/c1-14(15-6-8-17(9-7-15)21(22,23)24)25-20(28)16-10-12-26(13-11-16)18-4-2-3-5-19(18)27(29)30/h2-9,14,16H,10-13H2,1H3,(H,25,28)
InChIKeyHTEJWIBAOJINLY-UHFFFAOYSA-N
MW421.42 g/mol
LogP4.71
Rot. Bonds5

About 1-(2-nitrophenyl)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide

1-(2-nitrophenyl)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide (PubChem CID 46600224) has the molecular formula C21H22F3N3O3 and a molecular weight of 421.42 g/mol. Its IUPAC name is 1-(2-nitrophenyl)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-nitrophenyl)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide
PubChem CID46600224
Molecular FormulaC21H22F3N3O3
Molecular Weight421.42 g/mol
Exact Mass421.16
IUPAC Name1-(2-nitrophenyl)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide
SMILESCC(NC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H22F3N3O3/c1-14(15-6-8-17(9-7-15)21(22,23)24)25-20(28)16-10-12-26(13-11-16)18-4-2-3-5-19(18)27(29)30/h2-9,14,16H,10-13H2,1H3,(H,25,28)
InChIKeyHTEJWIBAOJINLY-UHFFFAOYSA-N
XLogP4.71
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 51323771
N-[(2R)-3-methylbutan-2-yl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 40809904
N-[(1R)-1-(2-chlorophenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 25359789
N-[1-(2-methoxyphenyl)ethyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 42904930
N-(3-methylbutan-2-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 43001849
N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 55797624
[2-oxo-2-(1-phenylethylamino)ethyl] 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 46793284
methyl (2S)-3-methyl-2-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]butanoate
CID 60618921
N-(6-methylheptan-2-yl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 43000012
N-(2-amino-2-oxo-1-phenylethyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 42932024
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 55502070
1-(2-nitrophenyl)-N-(1-phenylbutyl)piperidine-4-carboxamide
CID 17499311

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-(2-nitrophenyl)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide (CID 46600224) is 1-(2-nitrophenyl)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(2-nitrophenyl)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(2-nitrophenyl)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide is CC(NC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(2-nitrophenyl)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide?
The InChIKey is HTEJWIBAOJINLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O3/c1-14(15-6-8-17(9-7-15)21(22,23)24)25-20(28)16-10-12-26(13-11-16)18-4-2-3-5-19(18)27(29)30/h2-9,14,16H,10-13H2,1H3,(H,25,28).
What are the key properties of 1-(2-nitrophenyl)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide?
1-(2-nitrophenyl)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide has a molecular weight of 421.42 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 46600224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).