(4Z)-N-(cyclopropylmethyl)-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide

C20H24F3NO2 — CID 16725225

IUPAC(4Z)-N-(cyclopropylmethyl)-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide
SMILESO=C(NCC1CC1)C1(C(F)(F)F)C/C(=C\Cc2ccccc2)CCCO1
InChIInChI=1S/C20H24F3NO2/c21-20(22,23)19(18(25)24-14-17-10-11-17)13-16(7-4-12-26-19)9-8-15-5-2-1-3-6-15/h1-3,5-6,9,17H,4,7-8,10-14H2,(H,24,25)/b16-9-
InChIKeyLPZYNTVGLHCWNE-SXGWCWSVSA-N
MW367.41 g/mol
LogP4.18
Rot. Bonds5

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

(4Z)-N-(cyclopropylmethyl)-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide (PubChem CID 16725225) has the molecular formula C20H24F3NO2 and a molecular weight of 367.41 g/mol. Its IUPAC name is (4Z)-N-(cyclopropylmethyl)-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide.

Molecular Properties

Compound Name(4Z)-N-(cyclopropylmethyl)-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide
PubChem CID16725225
Molecular FormulaC20H24F3NO2
Molecular Weight367.41 g/mol
Exact Mass367.18
IUPAC Name(4Z)-N-(cyclopropylmethyl)-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide
SMILESO=C(NCC1CC1)C1(C(F)(F)F)C/C(=C\Cc2ccccc2)CCCO1
InChIInChI=1S/C20H24F3NO2/c21-20(22,23)19(18(25)24-14-17-10-11-17)13-16(7-4-12-26-19)9-8-15-5-2-1-3-6-15/h1-3,5-6,9,17H,4,7-8,10-14H2,(H,24,25)/b16-9-
InChIKeyLPZYNTVGLHCWNE-SXGWCWSVSA-N
XLogP4.18
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-N-(cyclopropylmethyl)-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide?
The IUPAC name of (4Z)-N-(cyclopropylmethyl)-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide (CID 16725225) is (4Z)-N-(cyclopropylmethyl)-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide.
What is the SMILES notation for (4Z)-N-(cyclopropylmethyl)-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide?
The canonical SMILES for (4Z)-N-(cyclopropylmethyl)-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide is O=C(NCC1CC1)C1(C(F)(F)F)C/C(=C\Cc2ccccc2)CCCO1.
What is the InChIKey of (4Z)-N-(cyclopropylmethyl)-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide?
The InChIKey is LPZYNTVGLHCWNE-SXGWCWSVSA-N. The full InChI is InChI=1S/C20H24F3NO2/c21-20(22,23)19(18(25)24-14-17-10-11-17)13-16(7-4-12-26-19)9-8-15-5-2-1-3-6-15/h1-3,5-6,9,17H,4,7-8,10-14H2,(H,24,25)/b16-9-.
What are the key properties of (4Z)-N-(cyclopropylmethyl)-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide?
(4Z)-N-(cyclopropylmethyl)-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide has a molecular weight of 367.41 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-N-(cyclopropylmethyl)-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide is sourced from PubChem (CID 16725225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).