1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide

C19H20F3N3O3S — CID 26795651

IUPAC1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide
SMILESO=C(NCCc1cccs1)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H20F3N3O3S/c20-19(21,22)14-3-4-16(17(12-14)25(27)28)24-9-6-13(7-10-24)18(26)23-8-5-15-2-1-11-29-15/h1-4,11-13H,5-10H2,(H,23,26)
InChIKeySDIAJCIUQDIMPT-UHFFFAOYSA-N
MW427.45 g/mol
LogP4.25
Rot. Bonds6

About 1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide

1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide (PubChem CID 26795651) has the molecular formula C19H20F3N3O3S and a molecular weight of 427.45 g/mol. Its IUPAC name is 1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide
PubChem CID26795651
Molecular FormulaC19H20F3N3O3S
Molecular Weight427.45 g/mol
Exact Mass427.12
IUPAC Name1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide
SMILESO=C(NCCc1cccs1)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H20F3N3O3S/c20-19(21,22)14-3-4-16(17(12-14)25(27)28)24-9-6-13(7-10-24)18(26)23-8-5-15-2-1-11-29-15/h1-4,11-13H,5-10H2,(H,23,26)
InChIKeySDIAJCIUQDIMPT-UHFFFAOYSA-N
XLogP4.25
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(ethylamino)ethyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 119506614
N-(3-aminopropyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 119406552
N-[(4-methoxyphenyl)methyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 25354339
1-(4-amino-5-nitropyrimidin-2-yl)-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide
CID 133277441
1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide
CID 55705510
N-(2-thiophen-2-ylethyl)-1-[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperidine-4-carboxamide
CID 60599914
N-(3-methylbutan-2-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 43001849
N-(3-fluorophenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 26579221
N'-(2-hydroxybenzoyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbohydrazide
CID 27693886
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 32756616
N-(4-methylphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 26577535
N-(4-methylcyclohexyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 43000187

Frequently Asked Questions

What is the IUPAC name of 1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide?
The IUPAC name of 1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide (CID 26795651) is 1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide is O=C(NCCc1cccs1)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide?
The InChIKey is SDIAJCIUQDIMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O3S/c20-19(21,22)14-3-4-16(17(12-14)25(27)28)24-9-6-13(7-10-24)18(26)23-8-5-15-2-1-11-29-15/h1-4,11-13H,5-10H2,(H,23,26).
What are the key properties of 1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide?
1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide has a molecular weight of 427.45 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide is sourced from PubChem (CID 26795651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).