1-(4-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

C14H16F3N3O3 — CID 133331690

IUPAC1-(4-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILESO=C(NCC(F)(F)F)C1CCCN(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H16F3N3O3/c15-14(16,17)9-18-13(21)10-2-1-7-19(8-10)11-3-5-12(6-4-11)20(22)23/h3-6,10H,1-2,7-9H2,(H,18,21)
InChIKeyNXDIVUIOFAIOOL-UHFFFAOYSA-N
MW331.29 g/mol
LogP2.49
Rot. Bonds4

About 1-(4-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

1-(4-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (PubChem CID 133331690) has the molecular formula C14H16F3N3O3 and a molecular weight of 331.29 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
PubChem CID133331690
Molecular FormulaC14H16F3N3O3
Molecular Weight331.29 g/mol
Exact Mass331.11
IUPAC Name1-(4-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILESO=C(NCC(F)(F)F)C1CCCN(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H16F3N3O3/c15-14(16,17)9-18-13(21)10-2-1-7-19(8-10)11-3-5-12(6-4-11)20(22)23/h3-6,10H,1-2,7-9H2,(H,18,21)
InChIKeyNXDIVUIOFAIOOL-UHFFFAOYSA-N
XLogP2.49
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

(3S)-1-(4-nitrophenyl)piperidine-3-carbohydrazide
CID 100618626
1-(6-nitroquinolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133331698
1-(3-fluoro-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133326877
1-(3-methyl-5-nitro-2-pyridinyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133326898
(3R)-1-(4-nitrophenyl)piperidine-3-carboxamide
CID 33114657
1-(4-cyano-6-nitroquinolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133326947
(3R)-1-(3-nitroimidazo[1,2-a]pyridin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 100626150
1-(3-methylsulfonyl-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133414224
1-(3-fluoro-5-methoxy-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133341208
N-[[1-(4-nitrophenyl)piperidin-3-yl]methyl]acetamide
CID 133274968
1-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 63032721
1-(5-nitro-2-pyridinyl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 34060407

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The IUPAC name of 1-(4-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (CID 133331690) is 1-(4-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-(4-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The canonical SMILES for 1-(4-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is O=C(NCC(F)(F)F)C1CCCN(c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 1-(4-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The InChIKey is NXDIVUIOFAIOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O3/c15-14(16,17)9-18-13(21)10-2-1-7-19(8-10)11-3-5-12(6-4-11)20(22)23/h3-6,10H,1-2,7-9H2,(H,18,21).
What are the key properties of 1-(4-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
1-(4-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide has a molecular weight of 331.29 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is sourced from PubChem (CID 133331690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).