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

C18H23F3N2O2 — CID 16725183

IUPAC(4Z)-4-butylidene-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide
SMILESCCC/C=C1/CCCOC(C(=O)NCc2ccccn2)(C(F)(F)F)C1
InChIInChI=1S/C18H23F3N2O2/c1-2-3-7-14-8-6-11-25-17(12-14,18(19,20)21)16(24)23-13-15-9-4-5-10-22-15/h4-5,7,9-10H,2-3,6,8,11-13H2,1H3,(H,23,24)/b14-7-
InChIKeyXGVLUVVVGNZGRE-AUWJEWJLSA-N
MW356.39 g/mol
LogP3.93
Rot. Bonds5

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

(4Z)-4-butylidene-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide (PubChem CID 16725183) has the molecular formula C18H23F3N2O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is (4Z)-4-butylidene-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide.

Molecular Properties

Compound Name(4Z)-4-butylidene-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide
PubChem CID16725183
Molecular FormulaC18H23F3N2O2
Molecular Weight356.39 g/mol
Exact Mass356.17
IUPAC Name(4Z)-4-butylidene-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide
SMILESCCC/C=C1/CCCOC(C(=O)NCc2ccccn2)(C(F)(F)F)C1
InChIInChI=1S/C18H23F3N2O2/c1-2-3-7-14-8-6-11-25-17(12-14,18(19,20)21)16(24)23-13-15-9-4-5-10-22-15/h4-5,7,9-10H,2-3,6,8,11-13H2,1H3,(H,23,24)/b14-7-
InChIKeyXGVLUVVVGNZGRE-AUWJEWJLSA-N
XLogP3.93
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 53.93
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-butylidene-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide?
The IUPAC name of (4Z)-4-butylidene-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide (CID 16725183) is (4Z)-4-butylidene-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide.
What is the SMILES notation for (4Z)-4-butylidene-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide?
The canonical SMILES for (4Z)-4-butylidene-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide is CCC/C=C1/CCCOC(C(=O)NCc2ccccn2)(C(F)(F)F)C1.
What is the InChIKey of (4Z)-4-butylidene-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide?
The InChIKey is XGVLUVVVGNZGRE-AUWJEWJLSA-N. The full InChI is InChI=1S/C18H23F3N2O2/c1-2-3-7-14-8-6-11-25-17(12-14,18(19,20)21)16(24)23-13-15-9-4-5-10-22-15/h4-5,7,9-10H,2-3,6,8,11-13H2,1H3,(H,23,24)/b14-7-.
What are the key properties of (4Z)-4-butylidene-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide?
(4Z)-4-butylidene-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide has a molecular weight of 356.39 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-butylidene-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide is sourced from PubChem (CID 16725183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).