(4Z)-4-(2-phenylethylidene)-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide

C22H23F3N2O2 — CID 16725222

IUPAC(4Z)-4-(2-phenylethylidene)-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide
SMILESO=C(NCc1ccccn1)C1(C(F)(F)F)C/C(=C\Cc2ccccc2)CCCO1
InChIInChI=1S/C22H23F3N2O2/c23-22(24,25)21(20(28)27-16-19-10-4-5-13-26-19)15-18(9-6-14-29-21)12-11-17-7-2-1-3-8-17/h1-5,7-8,10,12-13H,6,9,11,14-16H2,(H,27,28)/b18-12-
InChIKeyBRBGLGBDWVWNNW-PDGQHHTCSA-N
MW404.43 g/mol
LogP4.37
Rot. Bonds5

About (4Z)-4-(2-phenylethylidene)-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide

(4Z)-4-(2-phenylethylidene)-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide (PubChem CID 16725222) has the molecular formula C22H23F3N2O2 and a molecular weight of 404.43 g/mol. Its IUPAC name is (4Z)-4-(2-phenylethylidene)-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide.

Molecular Properties

Compound Name(4Z)-4-(2-phenylethylidene)-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide
PubChem CID16725222
Molecular FormulaC22H23F3N2O2
Molecular Weight404.43 g/mol
Exact Mass404.17
IUPAC Name(4Z)-4-(2-phenylethylidene)-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide
SMILESO=C(NCc1ccccn1)C1(C(F)(F)F)C/C(=C\Cc2ccccc2)CCCO1
InChIInChI=1S/C22H23F3N2O2/c23-22(24,25)21(20(28)27-16-19-10-4-5-13-26-19)15-18(9-6-14-29-21)12-11-17-7-2-1-3-8-17/h1-5,7-8,10,12-13H,6,9,11,14-16H2,(H,27,28)/b18-12-
InChIKeyBRBGLGBDWVWNNW-PDGQHHTCSA-N
XLogP4.37
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(2-phenylethylidene)-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide?
The IUPAC name of (4Z)-4-(2-phenylethylidene)-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide (CID 16725222) is (4Z)-4-(2-phenylethylidene)-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide.
What is the SMILES notation for (4Z)-4-(2-phenylethylidene)-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide?
The canonical SMILES for (4Z)-4-(2-phenylethylidene)-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide is O=C(NCc1ccccn1)C1(C(F)(F)F)C/C(=C\Cc2ccccc2)CCCO1.
What is the InChIKey of (4Z)-4-(2-phenylethylidene)-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide?
The InChIKey is BRBGLGBDWVWNNW-PDGQHHTCSA-N. The full InChI is InChI=1S/C22H23F3N2O2/c23-22(24,25)21(20(28)27-16-19-10-4-5-13-26-19)15-18(9-6-14-29-21)12-11-17-7-2-1-3-8-17/h1-5,7-8,10,12-13H,6,9,11,14-16H2,(H,27,28)/b18-12-.
What are the key properties of (4Z)-4-(2-phenylethylidene)-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide?
(4Z)-4-(2-phenylethylidene)-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide has a molecular weight of 404.43 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(2-phenylethylidene)-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide is sourced from PubChem (CID 16725222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).