1-(3-fluoro-4-methyl-5-nitrobenzoyl)-N-(2-methoxyphenyl)piperidine-4-carboxamide

C21H22FN3O5 — CID 55777930

IUPAC1-(3-fluoro-4-methyl-5-nitrobenzoyl)-N-(2-methoxyphenyl)piperidine-4-carboxamide
SMILESCOc1ccccc1NC(=O)C1CCN(C(=O)c2cc(F)c(C)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C21H22FN3O5/c1-13-16(22)11-15(12-18(13)25(28)29)21(27)24-9-7-14(8-10-24)20(26)23-17-5-3-4-6-19(17)30-2/h3-6,11-12,14H,7-10H2,1-2H3,(H,23,26)
InChIKeyZKWOPRKIEPBORD-UHFFFAOYSA-N
MW415.42 g/mol
LogP3.54
Rot. Bonds5

About 1-(3-fluoro-4-methyl-5-nitrobenzoyl)-N-(2-methoxyphenyl)piperidine-4-carboxamide

1-(3-fluoro-4-methyl-5-nitrobenzoyl)-N-(2-methoxyphenyl)piperidine-4-carboxamide (PubChem CID 55777930) has the molecular formula C21H22FN3O5 and a molecular weight of 415.42 g/mol. Its IUPAC name is 1-(3-fluoro-4-methyl-5-nitrobenzoyl)-N-(2-methoxyphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3-fluoro-4-methyl-5-nitrobenzoyl)-N-(2-methoxyphenyl)piperidine-4-carboxamide
PubChem CID55777930
Molecular FormulaC21H22FN3O5
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Name1-(3-fluoro-4-methyl-5-nitrobenzoyl)-N-(2-methoxyphenyl)piperidine-4-carboxamide
SMILESCOc1ccccc1NC(=O)C1CCN(C(=O)c2cc(F)c(C)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C21H22FN3O5/c1-13-16(22)11-15(12-18(13)25(28)29)21(27)24-9-7-14(8-10-24)20(26)23-17-5-3-4-6-19(17)30-2/h3-6,11-12,14H,7-10H2,1-2H3,(H,23,26)
InChIKeyZKWOPRKIEPBORD-UHFFFAOYSA-N
XLogP3.54
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.54
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-(3,5-dimethoxy-4-methylbenzoyl)-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 33336070
N-(2-methoxyphenyl)-1-(3-methylbenzoyl)piperidine-4-carboxamide
CID 38646202
1-(4-chlorobenzoyl)-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 2295609
1-(4-fluorobenzoyl)-N-(2-methyl-3-nitrophenyl)piperidine-4-carboxamide
CID 17223933
1-(3-fluorobenzoyl)-N-(2-methoxy-4-nitrophenyl)piperidine-4-carboxamide
CID 17223700
1-acetyl-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 6468496
N-(2-ethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)piperidine-4-carboxamide
CID 126021956
1-(3-fluorobenzoyl)-N-(4-methoxy-2-nitrophenyl)piperidine-4-carboxamide
CID 17223630
(3,4-dichlorophenyl)-[1-(3-fluoro-4-methyl-5-nitrobenzoyl)piperidin-4-yl]methanone
CID 55951531
1-[3-(cyclohexanecarbonylamino)benzoyl]-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 33342519
1-(3-cyanobenzoyl)-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 38646862
N-(2-methoxyphenyl)-1-(2-methyl-8-nitroquinolin-4-yl)piperidine-4-carboxamide
CID 133436640

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methyl-5-nitrobenzoyl)-N-(2-methoxyphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-(3-fluoro-4-methyl-5-nitrobenzoyl)-N-(2-methoxyphenyl)piperidine-4-carboxamide (CID 55777930) is 1-(3-fluoro-4-methyl-5-nitrobenzoyl)-N-(2-methoxyphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(3-fluoro-4-methyl-5-nitrobenzoyl)-N-(2-methoxyphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(3-fluoro-4-methyl-5-nitrobenzoyl)-N-(2-methoxyphenyl)piperidine-4-carboxamide is COc1ccccc1NC(=O)C1CCN(C(=O)c2cc(F)c(C)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-(3-fluoro-4-methyl-5-nitrobenzoyl)-N-(2-methoxyphenyl)piperidine-4-carboxamide?
The InChIKey is ZKWOPRKIEPBORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O5/c1-13-16(22)11-15(12-18(13)25(28)29)21(27)24-9-7-14(8-10-24)20(26)23-17-5-3-4-6-19(17)30-2/h3-6,11-12,14H,7-10H2,1-2H3,(H,23,26).
What are the key properties of 1-(3-fluoro-4-methyl-5-nitrobenzoyl)-N-(2-methoxyphenyl)piperidine-4-carboxamide?
1-(3-fluoro-4-methyl-5-nitrobenzoyl)-N-(2-methoxyphenyl)piperidine-4-carboxamide has a molecular weight of 415.42 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methyl-5-nitrobenzoyl)-N-(2-methoxyphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 55777930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).