1-[2-nitro-4-(trifluoromethyl)phenyl]-N-phenyl-N-prop-2-enylpiperidine-4-carboxamide

C22H22F3N3O3 — CID 52564379

IUPAC1-[2-nitro-4-(trifluoromethyl)phenyl]-N-phenyl-N-prop-2-enylpiperidine-4-carboxamide
SMILESC=CCN(C(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1ccccc1
InChIInChI=1S/C22H22F3N3O3/c1-2-12-27(18-6-4-3-5-7-18)21(29)16-10-13-26(14-11-16)19-9-8-17(22(23,24)25)15-20(19)28(30)31/h2-9,15-16H,1,10-14H2
InChIKeyYAHSMBBFBUJCKY-UHFFFAOYSA-N
MW433.43 g/mol
LogP5.05
Rot. Bonds6

About 1-[2-nitro-4-(trifluoromethyl)phenyl]-N-phenyl-N-prop-2-enylpiperidine-4-carboxamide

1-[2-nitro-4-(trifluoromethyl)phenyl]-N-phenyl-N-prop-2-enylpiperidine-4-carboxamide (PubChem CID 52564379) has the molecular formula C22H22F3N3O3 and a molecular weight of 433.43 g/mol. Its IUPAC name is 1-[2-nitro-4-(trifluoromethyl)phenyl]-N-phenyl-N-prop-2-enylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-nitro-4-(trifluoromethyl)phenyl]-N-phenyl-N-prop-2-enylpiperidine-4-carboxamide
PubChem CID52564379
Molecular FormulaC22H22F3N3O3
Molecular Weight433.43 g/mol
Exact Mass433.16
IUPAC Name1-[2-nitro-4-(trifluoromethyl)phenyl]-N-phenyl-N-prop-2-enylpiperidine-4-carboxamide
SMILESC=CCN(C(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1ccccc1
InChIInChI=1S/C22H22F3N3O3/c1-2-12-27(18-6-4-3-5-7-18)21(29)16-10-13-26(14-11-16)19-9-8-17(22(23,24)25)15-20(19)28(30)31/h2-9,15-16H,1,10-14H2
InChIKeyYAHSMBBFBUJCKY-UHFFFAOYSA-N
XLogP5.05
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.43
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 78777254
N-cyclohexyl-N-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 55334595
N-(1-aminopropan-2-yl)-N-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 119582902
N-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(1-propan-2-ylpiperidin-4-yl)piperidine-4-carboxamide
CID 134047063
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
N-phenyl-N-prop-2-enylcyclopropanecarboxamide
CID 78836355
N-butyl-N-methyl-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]piperidine-4-carboxamide
CID 55860117
2-[methyl-[1-[2-nitro-4-(trifluoromethyl)phenyl]azepan-4-yl]amino]acetic acid
CID 122062406
N-(3-methylbutan-2-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 43001849
(3,3-dimethyl-2-oxobutyl) 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 7894519
N'-(2-hydroxybenzoyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbohydrazide
CID 27693886

Frequently Asked Questions

What is the IUPAC name of 1-[2-nitro-4-(trifluoromethyl)phenyl]-N-phenyl-N-prop-2-enylpiperidine-4-carboxamide?
The IUPAC name of 1-[2-nitro-4-(trifluoromethyl)phenyl]-N-phenyl-N-prop-2-enylpiperidine-4-carboxamide (CID 52564379) is 1-[2-nitro-4-(trifluoromethyl)phenyl]-N-phenyl-N-prop-2-enylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[2-nitro-4-(trifluoromethyl)phenyl]-N-phenyl-N-prop-2-enylpiperidine-4-carboxamide?
The canonical SMILES for 1-[2-nitro-4-(trifluoromethyl)phenyl]-N-phenyl-N-prop-2-enylpiperidine-4-carboxamide is C=CCN(C(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1ccccc1.
What is the InChIKey of 1-[2-nitro-4-(trifluoromethyl)phenyl]-N-phenyl-N-prop-2-enylpiperidine-4-carboxamide?
The InChIKey is YAHSMBBFBUJCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3/c1-2-12-27(18-6-4-3-5-7-18)21(29)16-10-13-26(14-11-16)19-9-8-17(22(23,24)25)15-20(19)28(30)31/h2-9,15-16H,1,10-14H2.
What are the key properties of 1-[2-nitro-4-(trifluoromethyl)phenyl]-N-phenyl-N-prop-2-enylpiperidine-4-carboxamide?
1-[2-nitro-4-(trifluoromethyl)phenyl]-N-phenyl-N-prop-2-enylpiperidine-4-carboxamide has a molecular weight of 433.43 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-nitro-4-(trifluoromethyl)phenyl]-N-phenyl-N-prop-2-enylpiperidine-4-carboxamide is sourced from PubChem (CID 52564379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).