1-(5-nitro-2-pyridinyl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide

C13H15F3N4O3 — CID 34060407

IUPAC1-(5-nitro-2-pyridinyl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
SMILESO=C(NCC(F)(F)F)C1CCN(c2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C13H15F3N4O3/c14-13(15,16)8-18-12(21)9-3-5-19(6-4-9)11-2-1-10(7-17-11)20(22)23/h1-2,7,9H,3-6,8H2,(H,18,21)
InChIKeyVFWOASVCBRYHKV-UHFFFAOYSA-N
MW332.28 g/mol
LogP1.88
Rot. Bonds4

About 1-(5-nitro-2-pyridinyl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide

1-(5-nitro-2-pyridinyl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide (PubChem CID 34060407) has the molecular formula C13H15F3N4O3 and a molecular weight of 332.28 g/mol. Its IUPAC name is 1-(5-nitro-2-pyridinyl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(5-nitro-2-pyridinyl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
PubChem CID34060407
Molecular FormulaC13H15F3N4O3
Molecular Weight332.28 g/mol
Exact Mass332.11
IUPAC Name1-(5-nitro-2-pyridinyl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
SMILESO=C(NCC(F)(F)F)C1CCN(c2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C13H15F3N4O3/c14-13(15,16)8-18-12(21)9-3-5-19(6-4-9)11-2-1-10(7-17-11)20(22)23/h1-2,7,9H,3-6,8H2,(H,18,21)
InChIKeyVFWOASVCBRYHKV-UHFFFAOYSA-N
XLogP1.88
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 51.88
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-aminoethyl)-1-(5-nitro-2-pyridinyl)piperidine-4-carboxamide
CID 155385774
N-methyl-1-(5-nitro-2-pyridinyl)piperidine-4-carboxamide
CID 24567424
1-(4-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133331690
1-(6-nitroquinolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133331698
1-(3-methyl-5-nitro-2-pyridinyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133326898
1-(5-nitro-2-pyridinyl)piperidine-4-carbaldehyde
CID 62663272
[1-(5-nitro-2-pyridinyl)piperidin-4-yl] propanoate
CID 91212834
(3R)-1-(5-nitro-2-pyridinyl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 29105207
[1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]methanol
CID 62371884
N,N-dimethyl-2-[1-(5-nitro-2-pyridinyl)piperidin-4-yl]ethanamine
CID 59598057
tert-butyl N-[[(3R)-1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate
CID 97174632
trans-(1S,2S)-2-[4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 7189106

Frequently Asked Questions

What is the IUPAC name of 1-(5-nitro-2-pyridinyl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
The IUPAC name of 1-(5-nitro-2-pyridinyl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide (CID 34060407) is 1-(5-nitro-2-pyridinyl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(5-nitro-2-pyridinyl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(5-nitro-2-pyridinyl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide is O=C(NCC(F)(F)F)C1CCN(c2ccc([N+](=O)[O-])cn2)CC1.
What is the InChIKey of 1-(5-nitro-2-pyridinyl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
The InChIKey is VFWOASVCBRYHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O3/c14-13(15,16)8-18-12(21)9-3-5-19(6-4-9)11-2-1-10(7-17-11)20(22)23/h1-2,7,9H,3-6,8H2,(H,18,21).
What are the key properties of 1-(5-nitro-2-pyridinyl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
1-(5-nitro-2-pyridinyl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide has a molecular weight of 332.28 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-nitro-2-pyridinyl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide is sourced from PubChem (CID 34060407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).