1-(6-nitroquinolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

C17H17F3N4O3 — CID 133331698

IUPAC1-(6-nitroquinolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILESO=C(NCC(F)(F)F)C1CCCN(c2ccc3cc([N+](=O)[O-])ccc3n2)C1
InChIInChI=1S/C17H17F3N4O3/c18-17(19,20)10-21-16(25)12-2-1-7-23(9-12)15-6-3-11-8-13(24(26)27)4-5-14(11)22-15/h3-6,8,12H,1-2,7,9-10H2,(H,21,25)
InChIKeyIHUFRVDVLRHDHN-UHFFFAOYSA-N
MW382.34 g/mol
LogP3.04
Rot. Bonds4

About 1-(6-nitroquinolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

1-(6-nitroquinolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (PubChem CID 133331698) has the molecular formula C17H17F3N4O3 and a molecular weight of 382.34 g/mol. Its IUPAC name is 1-(6-nitroquinolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(6-nitroquinolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
PubChem CID133331698
Molecular FormulaC17H17F3N4O3
Molecular Weight382.34 g/mol
Exact Mass382.13
IUPAC Name1-(6-nitroquinolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILESO=C(NCC(F)(F)F)C1CCCN(c2ccc3cc([N+](=O)[O-])ccc3n2)C1
InChIInChI=1S/C17H17F3N4O3/c18-17(19,20)10-21-16(25)12-2-1-7-23(9-12)15-6-3-11-8-13(24(26)27)4-5-14(11)22-15/h3-6,8,12H,1-2,7,9-10H2,(H,21,25)
InChIKeyIHUFRVDVLRHDHN-UHFFFAOYSA-N
XLogP3.04
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 53.04
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-(4-cyano-6-nitroquinolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133326947
1-(6-nitroquinolin-2-yl)piperidine-3-carboxylic acid
CID 120964801
1-(4-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133331690
(3S)-1-(6-nitroquinolin-2-yl)piperidin-3-ol
CID 107225336
N-methyl-1-(6-nitroquinolin-2-yl)piperidin-3-amine
CID 62545842
1-(3-methyl-5-nitro-2-pyridinyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133326898
N-[(3S)-1-(6-nitroquinolin-2-yl)piperidin-3-yl]butanamide
CID 96567403
2-(azetidin-1-yl)-6-nitroquinoline
CID 121008923
1-(3-fluoro-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133326877
2-[1-(6-nitroquinolin-2-yl)piperidin-3-yl]oxyethanol
CID 133315162
N-methyl-1-(6-nitroquinolin-2-yl)pyrrolidin-3-amine
CID 115300813
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-(6-nitroquinolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The IUPAC name of 1-(6-nitroquinolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (CID 133331698) is 1-(6-nitroquinolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-(6-nitroquinolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The canonical SMILES for 1-(6-nitroquinolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is O=C(NCC(F)(F)F)C1CCCN(c2ccc3cc([N+](=O)[O-])ccc3n2)C1.
What is the InChIKey of 1-(6-nitroquinolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The InChIKey is IHUFRVDVLRHDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O3/c18-17(19,20)10-21-16(25)12-2-1-7-23(9-12)15-6-3-11-8-13(24(26)27)4-5-14(11)22-15/h3-6,8,12H,1-2,7,9-10H2,(H,21,25).
What are the key properties of 1-(6-nitroquinolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
1-(6-nitroquinolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide has a molecular weight of 382.34 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-nitroquinolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is sourced from PubChem (CID 133331698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).