2-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]-5-nitropyridine-3-carboxamide

C18H16F2N4O3 — CID 133480119

IUPAC2-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]-5-nitropyridine-3-carboxamide
SMILESNC(=O)c1cc([N+](=O)[O-])cnc1N1CCC(=Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C18H16F2N4O3/c19-15-2-1-12(8-16(15)20)7-11-3-5-23(6-4-11)18-14(17(21)25)9-13(10-22-18)24(26)27/h1-2,7-10H,3-6H2,(H2,21,25)
InChIKeyIRRXPZUJERSCQO-UHFFFAOYSA-N
MW374.35 g/mol
LogP3.05
Rot. Bonds4

About 2-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]-5-nitropyridine-3-carboxamide

2-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]-5-nitropyridine-3-carboxamide (PubChem CID 133480119) has the molecular formula C18H16F2N4O3 and a molecular weight of 374.35 g/mol. Its IUPAC name is 2-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]-5-nitropyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]-5-nitropyridine-3-carboxamide
PubChem CID133480119
Molecular FormulaC18H16F2N4O3
Molecular Weight374.35 g/mol
Exact Mass374.12
IUPAC Name2-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]-5-nitropyridine-3-carboxamide
SMILESNC(=O)c1cc([N+](=O)[O-])cnc1N1CCC(=Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C18H16F2N4O3/c19-15-2-1-12(8-16(15)20)7-11-3-5-23(6-4-11)18-14(17(21)25)9-13(10-22-18)24(26)27/h1-2,7-10H,3-6H2,(H2,21,25)
InChIKeyIRRXPZUJERSCQO-UHFFFAOYSA-N
XLogP3.05
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 53.05
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]-5-nitropyridine-3-carboxamide?
The IUPAC name of 2-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]-5-nitropyridine-3-carboxamide (CID 133480119) is 2-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]-5-nitropyridine-3-carboxamide.
What is the SMILES notation for 2-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]-5-nitropyridine-3-carboxamide?
The canonical SMILES for 2-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]-5-nitropyridine-3-carboxamide is NC(=O)c1cc([N+](=O)[O-])cnc1N1CCC(=Cc2ccc(F)c(F)c2)CC1.
What is the InChIKey of 2-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]-5-nitropyridine-3-carboxamide?
The InChIKey is IRRXPZUJERSCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O3/c19-15-2-1-12(8-16(15)20)7-11-3-5-23(6-4-11)18-14(17(21)25)9-13(10-22-18)24(26)27/h1-2,7-10H,3-6H2,(H2,21,25).
What are the key properties of 2-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]-5-nitropyridine-3-carboxamide?
2-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]-5-nitropyridine-3-carboxamide has a molecular weight of 374.35 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]-5-nitropyridine-3-carboxamide is sourced from PubChem (CID 133480119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).