N-(3-chloro-4-fluorophenyl)-1-(4-methyl-5-nitro-2-pyridinyl)piperidine-4-carboxamide

C18H18ClFN4O3 — CID 133339526

IUPACN-(3-chloro-4-fluorophenyl)-1-(4-methyl-5-nitro-2-pyridinyl)piperidine-4-carboxamide
SMILESCc1cc(N2CCC(C(=O)Nc3ccc(F)c(Cl)c3)CC2)ncc1[N+](=O)[O-]
InChIInChI=1S/C18H18ClFN4O3/c1-11-8-17(21-10-16(11)24(26)27)23-6-4-12(5-7-23)18(25)22-13-2-3-15(20)14(19)9-13/h2-3,8-10,12H,4-7H2,1H3,(H,22,25)
InChIKeySTLWJXSSSOZGMB-UHFFFAOYSA-N
MW392.82 g/mol
LogP3.95
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-1-(4-methyl-5-nitro-2-pyridinyl)piperidine-4-carboxamide

N-(3-chloro-4-fluorophenyl)-1-(4-methyl-5-nitro-2-pyridinyl)piperidine-4-carboxamide (PubChem CID 133339526) has the molecular formula C18H18ClFN4O3 and a molecular weight of 392.82 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1-(4-methyl-5-nitro-2-pyridinyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-1-(4-methyl-5-nitro-2-pyridinyl)piperidine-4-carboxamide
PubChem CID133339526
Molecular FormulaC18H18ClFN4O3
Molecular Weight392.82 g/mol
Exact Mass392.11
IUPAC NameN-(3-chloro-4-fluorophenyl)-1-(4-methyl-5-nitro-2-pyridinyl)piperidine-4-carboxamide
SMILESCc1cc(N2CCC(C(=O)Nc3ccc(F)c(Cl)c3)CC2)ncc1[N+](=O)[O-]
InChIInChI=1S/C18H18ClFN4O3/c1-11-8-17(21-10-16(11)24(26)27)23-6-4-12(5-7-23)18(25)22-13-2-3-15(20)14(19)9-13/h2-3,8-10,12H,4-7H2,1H3,(H,22,25)
InChIKeySTLWJXSSSOZGMB-UHFFFAOYSA-N
XLogP3.95
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.82
LogP ≤ 53.95
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

N-(3-chloro-4-fluorophenyl)-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxamide
CID 50743000
(4-chlorophenyl)-[1-(4-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]methanol
CID 133339156
1-(5-cyano-4-methyl-2-pyridinyl)-N-(4-fluorophenyl)piperidine-4-carboxamide
CID 155951687
1-(4-methyl-5-nitro-2-pyridinyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 133329016
N-(3-chloro-4-methylphenyl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 91892451
N-(3-chloro-4-nitrophenyl)-1-methylpiperidine-4-carboxamide;5-fluoropyridin-2-amine
CID 91393324
N-(3-chloro-4-methylphenyl)-1-quinoxalin-2-ylpiperidine-4-carboxamide
CID 16875988
N-(3-chloro-4-fluorophenyl)-1-(6-phenylpyridazin-3-yl)piperidine-4-carboxamide
CID 30360826
N-(4-chloro-3-nitrophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600453
N-(3-chloro-4-fluorophenyl)cyclopentanecarboxamide
CID 845055
2-[4-[(3-chloro-4-fluorophenyl)carbamoyl]piperidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120976184
N-(3-chloro-4-methylphenyl)-1-(6-chloropyridazin-3-yl)piperidine-4-carboxamide
CID 46568702

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-1-(4-methyl-5-nitro-2-pyridinyl)piperidine-4-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-1-(4-methyl-5-nitro-2-pyridinyl)piperidine-4-carboxamide (CID 133339526) is N-(3-chloro-4-fluorophenyl)-1-(4-methyl-5-nitro-2-pyridinyl)piperidine-4-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-1-(4-methyl-5-nitro-2-pyridinyl)piperidine-4-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-1-(4-methyl-5-nitro-2-pyridinyl)piperidine-4-carboxamide is Cc1cc(N2CCC(C(=O)Nc3ccc(F)c(Cl)c3)CC2)ncc1[N+](=O)[O-].
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-1-(4-methyl-5-nitro-2-pyridinyl)piperidine-4-carboxamide?
The InChIKey is STLWJXSSSOZGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN4O3/c1-11-8-17(21-10-16(11)24(26)27)23-6-4-12(5-7-23)18(25)22-13-2-3-15(20)14(19)9-13/h2-3,8-10,12H,4-7H2,1H3,(H,22,25).
What are the key properties of N-(3-chloro-4-fluorophenyl)-1-(4-methyl-5-nitro-2-pyridinyl)piperidine-4-carboxamide?
N-(3-chloro-4-fluorophenyl)-1-(4-methyl-5-nitro-2-pyridinyl)piperidine-4-carboxamide has a molecular weight of 392.82 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-1-(4-methyl-5-nitro-2-pyridinyl)piperidine-4-carboxamide is sourced from PubChem (CID 133339526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).