(4Z)-N-(2-morpholin-4-ylethyl)-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide

C22H29F3N2O3 — CID 16725227

IUPAC(4Z)-N-(2-morpholin-4-ylethyl)-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide
SMILESO=C(NCCN1CCOCC1)C1(C(F)(F)F)C/C(=C\Cc2ccccc2)CCCO1
InChIInChI=1S/C22H29F3N2O3/c23-22(24,25)21(20(28)26-10-11-27-12-15-29-16-13-27)17-19(7-4-14-30-21)9-8-18-5-2-1-3-6-18/h1-3,5-6,9H,4,7-8,10-17H2,(H,26,28)/b19-9-
InChIKeyHYAWSCSTPPFRAZ-OCKHKDLRSA-N
MW426.48 g/mol
LogP3.11
Rot. Bonds6

About (4Z)-N-(2-morpholin-4-ylethyl)-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide

(4Z)-N-(2-morpholin-4-ylethyl)-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide (PubChem CID 16725227) has the molecular formula C22H29F3N2O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is (4Z)-N-(2-morpholin-4-ylethyl)-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide.

Molecular Properties

Compound Name(4Z)-N-(2-morpholin-4-ylethyl)-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide
PubChem CID16725227
Molecular FormulaC22H29F3N2O3
Molecular Weight426.48 g/mol
Exact Mass426.21
IUPAC Name(4Z)-N-(2-morpholin-4-ylethyl)-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide
SMILESO=C(NCCN1CCOCC1)C1(C(F)(F)F)C/C(=C\Cc2ccccc2)CCCO1
InChIInChI=1S/C22H29F3N2O3/c23-22(24,25)21(20(28)26-10-11-27-12-15-29-16-13-27)17-19(7-4-14-30-21)9-8-18-5-2-1-3-6-18/h1-3,5-6,9H,4,7-8,10-17H2,(H,26,28)/b19-9-
InChIKeyHYAWSCSTPPFRAZ-OCKHKDLRSA-N
XLogP3.11
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4Z)-N-(2-morpholin-4-ylethyl)-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4Z)-N-(2-morpholin-4-ylethyl)-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide?
The IUPAC name of (4Z)-N-(2-morpholin-4-ylethyl)-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide (CID 16725227) is (4Z)-N-(2-morpholin-4-ylethyl)-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide.
What is the SMILES notation for (4Z)-N-(2-morpholin-4-ylethyl)-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide?
The canonical SMILES for (4Z)-N-(2-morpholin-4-ylethyl)-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide is O=C(NCCN1CCOCC1)C1(C(F)(F)F)C/C(=C\Cc2ccccc2)CCCO1.
What is the InChIKey of (4Z)-N-(2-morpholin-4-ylethyl)-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide?
The InChIKey is HYAWSCSTPPFRAZ-OCKHKDLRSA-N. The full InChI is InChI=1S/C22H29F3N2O3/c23-22(24,25)21(20(28)26-10-11-27-12-15-29-16-13-27)17-19(7-4-14-30-21)9-8-18-5-2-1-3-6-18/h1-3,5-6,9H,4,7-8,10-17H2,(H,26,28)/b19-9-.
What are the key properties of (4Z)-N-(2-morpholin-4-ylethyl)-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide?
(4Z)-N-(2-morpholin-4-ylethyl)-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide has a molecular weight of 426.48 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-N-(2-morpholin-4-ylethyl)-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide is sourced from PubChem (CID 16725227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).