5-[(Z)-1,2-bis(2-fluorophenyl)ethenyl]-N-butyl-6-pyridin-2-ylpyridine-2-carboxamide

C29H25F2N3O — CID 164853051

IUPAC5-[(Z)-1,2-bis(2-fluorophenyl)ethenyl]-N-butyl-6-pyridin-2-ylpyridine-2-carboxamide
SMILESCCCCNC(=O)c1ccc(/C(=C/c2ccccc2F)c2ccccc2F)c(-c2ccccn2)n1
InChIInChI=1S/C29H25F2N3O/c1-2-3-17-33-29(35)27-16-15-22(28(34-27)26-14-8-9-18-32-26)23(21-11-5-7-13-25(21)31)19-20-10-4-6-12-24(20)30/h4-16,18-19H,2-3,17H2,1H3,(H,33,35)/b23-19+
InChIKeyLSXREEQJPHPXGF-FCDQGJHFSA-N
MW469.54 g/mol
LogP6.54
Rot. Bonds8

About 5-[(Z)-1,2-bis(2-fluorophenyl)ethenyl]-N-butyl-6-pyridin-2-ylpyridine-2-carboxamide

5-[(Z)-1,2-bis(2-fluorophenyl)ethenyl]-N-butyl-6-pyridin-2-ylpyridine-2-carboxamide (PubChem CID 164853051) has the molecular formula C29H25F2N3O and a molecular weight of 469.54 g/mol. Its IUPAC name is 5-[(Z)-1,2-bis(2-fluorophenyl)ethenyl]-N-butyl-6-pyridin-2-ylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[(Z)-1,2-bis(2-fluorophenyl)ethenyl]-N-butyl-6-pyridin-2-ylpyridine-2-carboxamide
PubChem CID164853051
Molecular FormulaC29H25F2N3O
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC Name5-[(Z)-1,2-bis(2-fluorophenyl)ethenyl]-N-butyl-6-pyridin-2-ylpyridine-2-carboxamide
SMILESCCCCNC(=O)c1ccc(/C(=C/c2ccccc2F)c2ccccc2F)c(-c2ccccn2)n1
InChIInChI=1S/C29H25F2N3O/c1-2-3-17-33-29(35)27-16-15-22(28(34-27)26-14-8-9-18-32-26)23(21-11-5-7-13-25(21)31)19-20-10-4-6-12-24(20)30/h4-16,18-19H,2-3,17H2,1H3,(H,33,35)/b23-19+
InChIKeyLSXREEQJPHPXGF-FCDQGJHFSA-N
XLogP6.54
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-1,2-bis(2-fluorophenyl)ethenyl]-N-butyl-6-pyridin-2-ylpyridine-2-carboxamide?
The IUPAC name of 5-[(Z)-1,2-bis(2-fluorophenyl)ethenyl]-N-butyl-6-pyridin-2-ylpyridine-2-carboxamide (CID 164853051) is 5-[(Z)-1,2-bis(2-fluorophenyl)ethenyl]-N-butyl-6-pyridin-2-ylpyridine-2-carboxamide.
What is the SMILES notation for 5-[(Z)-1,2-bis(2-fluorophenyl)ethenyl]-N-butyl-6-pyridin-2-ylpyridine-2-carboxamide?
The canonical SMILES for 5-[(Z)-1,2-bis(2-fluorophenyl)ethenyl]-N-butyl-6-pyridin-2-ylpyridine-2-carboxamide is CCCCNC(=O)c1ccc(/C(=C/c2ccccc2F)c2ccccc2F)c(-c2ccccn2)n1.
What is the InChIKey of 5-[(Z)-1,2-bis(2-fluorophenyl)ethenyl]-N-butyl-6-pyridin-2-ylpyridine-2-carboxamide?
The InChIKey is LSXREEQJPHPXGF-FCDQGJHFSA-N. The full InChI is InChI=1S/C29H25F2N3O/c1-2-3-17-33-29(35)27-16-15-22(28(34-27)26-14-8-9-18-32-26)23(21-11-5-7-13-25(21)31)19-20-10-4-6-12-24(20)30/h4-16,18-19H,2-3,17H2,1H3,(H,33,35)/b23-19+.
What are the key properties of 5-[(Z)-1,2-bis(2-fluorophenyl)ethenyl]-N-butyl-6-pyridin-2-ylpyridine-2-carboxamide?
5-[(Z)-1,2-bis(2-fluorophenyl)ethenyl]-N-butyl-6-pyridin-2-ylpyridine-2-carboxamide has a molecular weight of 469.54 g/mol, XLogP of 6.54, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-1,2-bis(2-fluorophenyl)ethenyl]-N-butyl-6-pyridin-2-ylpyridine-2-carboxamide is sourced from PubChem (CID 164853051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).