N-(3-chloro-4-nitrophenyl)-1-methylpiperidine-4-carboxamide;5-fluoropyridin-2-amine

C18H21ClFN5O3 — CID 91393324

IUPACN-(3-chloro-4-nitrophenyl)-1-methylpiperidine-4-carboxamide;5-fluoropyridin-2-amine
SMILESCN1CCC(C(=O)Nc2ccc([N+](=O)[O-])c(Cl)c2)CC1.Nc1ccc(F)cn1
InChIInChI=1S/C13H16ClN3O3.C5H5FN2/c1-16-6-4-9(5-7-16)13(18)15-10-2-3-12(17(19)20)11(14)8-10;6-4-1-2-5(7)8-3-4/h2-3,8-9H,4-7H2,1H3,(H,15,18);1-3H,(H2,7,8)
InChIKeyFGVWDOGSCCGBRD-UHFFFAOYSA-N
MW409.85 g/mol
LogP3.33
Rot. Bonds3

About N-(3-chloro-4-nitrophenyl)-1-methylpiperidine-4-carboxamide;5-fluoropyridin-2-amine

N-(3-chloro-4-nitrophenyl)-1-methylpiperidine-4-carboxamide;5-fluoropyridin-2-amine (PubChem CID 91393324) has the molecular formula C18H21ClFN5O3 and a molecular weight of 409.85 g/mol. Its IUPAC name is N-(3-chloro-4-nitrophenyl)-1-methylpiperidine-4-carboxamide;5-fluoropyridin-2-amine.

Molecular Properties

Compound NameN-(3-chloro-4-nitrophenyl)-1-methylpiperidine-4-carboxamide;5-fluoropyridin-2-amine
PubChem CID91393324
Molecular FormulaC18H21ClFN5O3
Molecular Weight409.85 g/mol
Exact Mass409.13
IUPAC NameN-(3-chloro-4-nitrophenyl)-1-methylpiperidine-4-carboxamide;5-fluoropyridin-2-amine
SMILESCN1CCC(C(=O)Nc2ccc([N+](=O)[O-])c(Cl)c2)CC1.Nc1ccc(F)cn1
InChIInChI=1S/C13H16ClN3O3.C5H5FN2/c1-16-6-4-9(5-7-16)13(18)15-10-2-3-12(17(19)20)11(14)8-10;6-4-1-2-5(7)8-3-4/h2-3,8-9H,4-7H2,1H3,(H,15,18);1-3H,(H2,7,8)
InChIKeyFGVWDOGSCCGBRD-UHFFFAOYSA-N
XLogP3.33
TPSA114.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.85
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(5-fluoro-2-pyridinyl)amino]-4-nitrophenyl]-1-methylpiperidine-4-carboxamide
CID 59198222
N-(3-chloro-4-fluorophenyl)-1-(4-methyl-5-nitro-2-pyridinyl)piperidine-4-carboxamide
CID 133339526
2-amino-N-(3-chloro-4-nitrophenyl)-5-fluorobenzamide
CID 82865747
N-(3-chloro-4-nitrophenyl)piperidine-3-carboxamide
CID 82864995
N-(6-amino-3-pyridinyl)-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide;hydrochloride
CID 119515348
N-(6-amino-3-pyridinyl)-4-methylcyclohexane-1-carboxamide
CID 81478295
N-(6-amino-3-pyridinyl)-1-ethylsulfonylpiperidine-4-carboxamide;hydrochloride
CID 119516492
N-(3-chloro-4-methylphenyl)-1-methylpyrrolidine-3-carboxamide
CID 110859260
N-(6-amino-3-pyridinyl)oxane-4-carboxamide;hydrochloride
CID 119514919
N-(6-amino-3-pyridinyl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 119515400
N-(3,4-dimethylphenyl)-1-methylpiperidine-4-carboxamide
CID 95968051
N-(3-chloro-4-nitrophenyl)-6-fluoropyridine-3-carboxamide
CID 78962697

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-nitrophenyl)-1-methylpiperidine-4-carboxamide;5-fluoropyridin-2-amine?
The IUPAC name of N-(3-chloro-4-nitrophenyl)-1-methylpiperidine-4-carboxamide;5-fluoropyridin-2-amine (CID 91393324) is N-(3-chloro-4-nitrophenyl)-1-methylpiperidine-4-carboxamide;5-fluoropyridin-2-amine.
What is the SMILES notation for N-(3-chloro-4-nitrophenyl)-1-methylpiperidine-4-carboxamide;5-fluoropyridin-2-amine?
The canonical SMILES for N-(3-chloro-4-nitrophenyl)-1-methylpiperidine-4-carboxamide;5-fluoropyridin-2-amine is CN1CCC(C(=O)Nc2ccc([N+](=O)[O-])c(Cl)c2)CC1.Nc1ccc(F)cn1.
What is the InChIKey of N-(3-chloro-4-nitrophenyl)-1-methylpiperidine-4-carboxamide;5-fluoropyridin-2-amine?
The InChIKey is FGVWDOGSCCGBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3.C5H5FN2/c1-16-6-4-9(5-7-16)13(18)15-10-2-3-12(17(19)20)11(14)8-10;6-4-1-2-5(7)8-3-4/h2-3,8-9H,4-7H2,1H3,(H,15,18);1-3H,(H2,7,8).
What are the key properties of N-(3-chloro-4-nitrophenyl)-1-methylpiperidine-4-carboxamide;5-fluoropyridin-2-amine?
N-(3-chloro-4-nitrophenyl)-1-methylpiperidine-4-carboxamide;5-fluoropyridin-2-amine has a molecular weight of 409.85 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-nitrophenyl)-1-methylpiperidine-4-carboxamide;5-fluoropyridin-2-amine is sourced from PubChem (CID 91393324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).