1-(3-fluoro-5-methoxy-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

C15H17F4N3O4 — CID 133341208

IUPAC1-(3-fluoro-5-methoxy-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILESCOc1cc(F)c([N+](=O)[O-])c(N2CCCC(C(=O)NCC(F)(F)F)C2)c1
InChIInChI=1S/C15H17F4N3O4/c1-26-10-5-11(16)13(22(24)25)12(6-10)21-4-2-3-9(7-21)14(23)20-8-15(17,18)19/h5-6,9H,2-4,7-8H2,1H3,(H,20,23)
InChIKeyKOVBCQGXVUAKHI-UHFFFAOYSA-N
MW379.31 g/mol
LogP2.64
Rot. Bonds5

About 1-(3-fluoro-5-methoxy-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

1-(3-fluoro-5-methoxy-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (PubChem CID 133341208) has the molecular formula C15H17F4N3O4 and a molecular weight of 379.31 g/mol. Its IUPAC name is 1-(3-fluoro-5-methoxy-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-fluoro-5-methoxy-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
PubChem CID133341208
Molecular FormulaC15H17F4N3O4
Molecular Weight379.31 g/mol
Exact Mass379.12
IUPAC Name1-(3-fluoro-5-methoxy-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILESCOc1cc(F)c([N+](=O)[O-])c(N2CCCC(C(=O)NCC(F)(F)F)C2)c1
InChIInChI=1S/C15H17F4N3O4/c1-26-10-5-11(16)13(22(24)25)12(6-10)21-4-2-3-9(7-21)14(23)20-8-15(17,18)19/h5-6,9H,2-4,7-8H2,1H3,(H,20,23)
InChIKeyKOVBCQGXVUAKHI-UHFFFAOYSA-N
XLogP2.64
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.31
LogP ≤ 52.64
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

1-(3-fluoro-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133326877
1-(3-methylsulfonyl-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133414224
methyl 1-(3,5-difluoro-2-nitrophenyl)piperidine-3-carboxylate
CID 115538389
2-[1-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-yl]-N-methylacetamide
CID 133341450
1-(4-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133331690
N-ethyl-1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidine-3-carboxamide
CID 133360505
1-(3-methyl-5-nitro-2-pyridinyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133326898
N-(3,5-dimethoxyphenyl)-1-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine
CID 133337409
1-(6-nitroquinolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133331698
1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 134799744
(3R)-1-(3-nitroimidazo[1,2-a]pyridin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 100626150
1-(4-cyano-6-nitroquinolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133326947

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-5-methoxy-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The IUPAC name of 1-(3-fluoro-5-methoxy-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (CID 133341208) is 1-(3-fluoro-5-methoxy-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-(3-fluoro-5-methoxy-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The canonical SMILES for 1-(3-fluoro-5-methoxy-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is COc1cc(F)c([N+](=O)[O-])c(N2CCCC(C(=O)NCC(F)(F)F)C2)c1.
What is the InChIKey of 1-(3-fluoro-5-methoxy-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The InChIKey is KOVBCQGXVUAKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F4N3O4/c1-26-10-5-11(16)13(22(24)25)12(6-10)21-4-2-3-9(7-21)14(23)20-8-15(17,18)19/h5-6,9H,2-4,7-8H2,1H3,(H,20,23).
What are the key properties of 1-(3-fluoro-5-methoxy-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
1-(3-fluoro-5-methoxy-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide has a molecular weight of 379.31 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-5-methoxy-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is sourced from PubChem (CID 133341208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).