2-[4-[3-(3,5-difluorophenyl)prop-2-ynylidene]piperidin-1-yl]-6-methoxy-3-nitropyridine

C20H17F2N3O3 — CID 25181921

IUPAC2-[4-[3-(3,5-difluorophenyl)prop-2-ynylidene]piperidin-1-yl]-6-methoxy-3-nitropyridine
SMILESCOc1ccc([N+](=O)[O-])c(N2CCC(=CC#Cc3cc(F)cc(F)c3)CC2)n1
InChIInChI=1S/C20H17F2N3O3/c1-28-19-6-5-18(25(26)27)20(23-19)24-9-7-14(8-10-24)3-2-4-15-11-16(21)13-17(22)12-15/h3,5-6,11-13H,7-10H2,1H3
InChIKeyKGUSAHWXSMCXTC-UHFFFAOYSA-N
MW385.37 g/mol
LogP3.85
Rot. Bonds3

About 2-[4-[3-(3,5-difluorophenyl)prop-2-ynylidene]piperidin-1-yl]-6-methoxy-3-nitropyridine

2-[4-[3-(3,5-difluorophenyl)prop-2-ynylidene]piperidin-1-yl]-6-methoxy-3-nitropyridine (PubChem CID 25181921) has the molecular formula C20H17F2N3O3 and a molecular weight of 385.37 g/mol. Its IUPAC name is 2-[4-[3-(3,5-difluorophenyl)prop-2-ynylidene]piperidin-1-yl]-6-methoxy-3-nitropyridine.

Molecular Properties

Compound Name2-[4-[3-(3,5-difluorophenyl)prop-2-ynylidene]piperidin-1-yl]-6-methoxy-3-nitropyridine
PubChem CID25181921
Molecular FormulaC20H17F2N3O3
Molecular Weight385.37 g/mol
Exact Mass385.12
IUPAC Name2-[4-[3-(3,5-difluorophenyl)prop-2-ynylidene]piperidin-1-yl]-6-methoxy-3-nitropyridine
SMILESCOc1ccc([N+](=O)[O-])c(N2CCC(=CC#Cc3cc(F)cc(F)c3)CC2)n1
InChIInChI=1S/C20H17F2N3O3/c1-28-19-6-5-18(25(26)27)20(23-19)24-9-7-14(8-10-24)3-2-4-15-11-16(21)13-17(22)12-15/h3,5-6,11-13H,7-10H2,1H3
InChIKeyKGUSAHWXSMCXTC-UHFFFAOYSA-N
XLogP3.85
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 53.85
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-(3,5-difluorophenyl)prop-2-ynylidene]piperidin-1-yl]-6-methoxy-3-nitropyridine?
The IUPAC name of 2-[4-[3-(3,5-difluorophenyl)prop-2-ynylidene]piperidin-1-yl]-6-methoxy-3-nitropyridine (CID 25181921) is 2-[4-[3-(3,5-difluorophenyl)prop-2-ynylidene]piperidin-1-yl]-6-methoxy-3-nitropyridine.
What is the SMILES notation for 2-[4-[3-(3,5-difluorophenyl)prop-2-ynylidene]piperidin-1-yl]-6-methoxy-3-nitropyridine?
The canonical SMILES for 2-[4-[3-(3,5-difluorophenyl)prop-2-ynylidene]piperidin-1-yl]-6-methoxy-3-nitropyridine is COc1ccc([N+](=O)[O-])c(N2CCC(=CC#Cc3cc(F)cc(F)c3)CC2)n1.
What is the InChIKey of 2-[4-[3-(3,5-difluorophenyl)prop-2-ynylidene]piperidin-1-yl]-6-methoxy-3-nitropyridine?
The InChIKey is KGUSAHWXSMCXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O3/c1-28-19-6-5-18(25(26)27)20(23-19)24-9-7-14(8-10-24)3-2-4-15-11-16(21)13-17(22)12-15/h3,5-6,11-13H,7-10H2,1H3.
What are the key properties of 2-[4-[3-(3,5-difluorophenyl)prop-2-ynylidene]piperidin-1-yl]-6-methoxy-3-nitropyridine?
2-[4-[3-(3,5-difluorophenyl)prop-2-ynylidene]piperidin-1-yl]-6-methoxy-3-nitropyridine has a molecular weight of 385.37 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3,5-difluorophenyl)prop-2-ynylidene]piperidin-1-yl]-6-methoxy-3-nitropyridine is sourced from PubChem (CID 25181921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).