2-[4-[3-(5-fluoro-2-methoxyphenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine

C20H18FN3O3 — CID 25181925

IUPAC2-[4-[3-(5-fluoro-2-methoxyphenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine
SMILESCOc1ccc(F)cc1C#CC=C1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H18FN3O3/c1-27-19-8-7-17(21)14-16(19)5-2-4-15-9-12-23(13-10-15)20-18(24(25)26)6-3-11-22-20/h3-4,6-8,11,14H,9-10,12-13H2,1H3
InChIKeyQCFPAPDKZNOHHK-UHFFFAOYSA-N
MW367.38 g/mol
LogP3.72
Rot. Bonds3

About 2-[4-[3-(5-fluoro-2-methoxyphenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine

2-[4-[3-(5-fluoro-2-methoxyphenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine (PubChem CID 25181925) has the molecular formula C20H18FN3O3 and a molecular weight of 367.38 g/mol. Its IUPAC name is 2-[4-[3-(5-fluoro-2-methoxyphenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine.

Molecular Properties

Compound Name2-[4-[3-(5-fluoro-2-methoxyphenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine
PubChem CID25181925
Molecular FormulaC20H18FN3O3
Molecular Weight367.38 g/mol
Exact Mass367.13
IUPAC Name2-[4-[3-(5-fluoro-2-methoxyphenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine
SMILESCOc1ccc(F)cc1C#CC=C1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H18FN3O3/c1-27-19-8-7-17(21)14-16(19)5-2-4-15-9-12-23(13-10-15)20-18(24(25)26)6-3-11-22-20/h3-4,6-8,11,14H,9-10,12-13H2,1H3
InChIKeyQCFPAPDKZNOHHK-UHFFFAOYSA-N
XLogP3.72
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 53.72
H-Bond Donors ≤ 50
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(5-fluoro-2-methoxyphenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine?
The IUPAC name of 2-[4-[3-(5-fluoro-2-methoxyphenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine (CID 25181925) is 2-[4-[3-(5-fluoro-2-methoxyphenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine.
What is the SMILES notation for 2-[4-[3-(5-fluoro-2-methoxyphenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine?
The canonical SMILES for 2-[4-[3-(5-fluoro-2-methoxyphenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine is COc1ccc(F)cc1C#CC=C1CCN(c2ncccc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[4-[3-(5-fluoro-2-methoxyphenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine?
The InChIKey is QCFPAPDKZNOHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3/c1-27-19-8-7-17(21)14-16(19)5-2-4-15-9-12-23(13-10-15)20-18(24(25)26)6-3-11-22-20/h3-4,6-8,11,14H,9-10,12-13H2,1H3.
What are the key properties of 2-[4-[3-(5-fluoro-2-methoxyphenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine?
2-[4-[3-(5-fluoro-2-methoxyphenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine has a molecular weight of 367.38 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(5-fluoro-2-methoxyphenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine is sourced from PubChem (CID 25181925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).