(3S)-1-(4-fluorobenzoyl)-N-(8-nitroquinolin-5-yl)piperidine-3-carboxamide

C22H19FN4O4 — CID 99784251

IUPAC(3S)-1-(4-fluorobenzoyl)-N-(8-nitroquinolin-5-yl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])c2ncccc12)[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C22H19FN4O4/c23-16-7-5-14(6-8-16)22(29)26-12-2-3-15(13-26)21(28)25-18-9-10-19(27(30)31)20-17(18)4-1-11-24-20/h1,4-11,15H,2-3,12-13H2,(H,25,28)/t15-/m0/s1
InChIKeyVLILMZOPXHBEPZ-HNNXBMFYSA-N
MW422.42 g/mol
LogP3.77
Rot. Bonds4

About (3S)-1-(4-fluorobenzoyl)-N-(8-nitroquinolin-5-yl)piperidine-3-carboxamide

(3S)-1-(4-fluorobenzoyl)-N-(8-nitroquinolin-5-yl)piperidine-3-carboxamide (PubChem CID 99784251) has the molecular formula C22H19FN4O4 and a molecular weight of 422.42 g/mol. Its IUPAC name is (3S)-1-(4-fluorobenzoyl)-N-(8-nitroquinolin-5-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-fluorobenzoyl)-N-(8-nitroquinolin-5-yl)piperidine-3-carboxamide
PubChem CID99784251
Molecular FormulaC22H19FN4O4
Molecular Weight422.42 g/mol
Exact Mass422.14
IUPAC Name(3S)-1-(4-fluorobenzoyl)-N-(8-nitroquinolin-5-yl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])c2ncccc12)[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C22H19FN4O4/c23-16-7-5-14(6-8-16)22(29)26-12-2-3-15(13-26)21(28)25-18-9-10-19(27(30)31)20-17(18)4-1-11-24-20/h1,4-11,15H,2-3,12-13H2,(H,25,28)/t15-/m0/s1
InChIKeyVLILMZOPXHBEPZ-HNNXBMFYSA-N
XLogP3.77
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 53.77
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-fluorobenzoyl)-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide
CID 24535053
(3S)-1-(4-fluorobenzoyl)-N-(3-hydroxy-2-pyridinyl)piperidine-3-carboxamide
CID 30162435
(3R)-1-(4-fluorobenzoyl)-N-(3-hydroxy-2-pyridinyl)piperidine-3-carboxamide
CID 30162433
N-(2,4-difluorophenyl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 51272463
1-(4-fluorobenzoyl)-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide
CID 24534971
N-(2-chlorophenyl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 51272015
(3R)-N-(8-chloroquinolin-5-yl)-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 25337021
(3R)-N-cyclopentyl-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 25392682
N-(5-chloro-2-methylphenyl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 46650461
1-(4-fluorobenzoyl)piperidine-3-carbohydrazide
CID 54793956
1-(4-fluorobenzoyl)-N-methylpiperidine-3-carboxamide
CID 47128312
1-(4-fluorobenzoyl)-N-quinolin-8-ylpiperidine-4-carboxamide
CID 26123213

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-fluorobenzoyl)-N-(8-nitroquinolin-5-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-fluorobenzoyl)-N-(8-nitroquinolin-5-yl)piperidine-3-carboxamide (CID 99784251) is (3S)-1-(4-fluorobenzoyl)-N-(8-nitroquinolin-5-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-fluorobenzoyl)-N-(8-nitroquinolin-5-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-fluorobenzoyl)-N-(8-nitroquinolin-5-yl)piperidine-3-carboxamide is O=C(Nc1ccc([N+](=O)[O-])c2ncccc12)[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1.
What is the InChIKey of (3S)-1-(4-fluorobenzoyl)-N-(8-nitroquinolin-5-yl)piperidine-3-carboxamide?
The InChIKey is VLILMZOPXHBEPZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H19FN4O4/c23-16-7-5-14(6-8-16)22(29)26-12-2-3-15(13-26)21(28)25-18-9-10-19(27(30)31)20-17(18)4-1-11-24-20/h1,4-11,15H,2-3,12-13H2,(H,25,28)/t15-/m0/s1.
What are the key properties of (3S)-1-(4-fluorobenzoyl)-N-(8-nitroquinolin-5-yl)piperidine-3-carboxamide?
(3S)-1-(4-fluorobenzoyl)-N-(8-nitroquinolin-5-yl)piperidine-3-carboxamide has a molecular weight of 422.42 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-fluorobenzoyl)-N-(8-nitroquinolin-5-yl)piperidine-3-carboxamide is sourced from PubChem (CID 99784251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).