(4Z)-N-[2-(2-hydroxyethylamino)ethyl]-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide

C20H27F3N2O3 — CID 16725229

IUPAC(4Z)-N-[2-(2-hydroxyethylamino)ethyl]-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide
SMILESO=C(NCCNCCO)C1(C(F)(F)F)C/C(=C\Cc2ccccc2)CCCO1
InChIInChI=1S/C20H27F3N2O3/c21-20(22,23)19(18(27)25-11-10-24-12-13-26)15-17(7-4-14-28-19)9-8-16-5-2-1-3-6-16/h1-3,5-6,9,24,26H,4,7-8,10-15H2,(H,25,27)/b17-9-
InChIKeyDFFZUCPSVNHITK-MFOYZWKCSA-N
MW400.44 g/mol
LogP2.36
Rot. Bonds8

About (4Z)-N-[2-(2-hydroxyethylamino)ethyl]-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide

(4Z)-N-[2-(2-hydroxyethylamino)ethyl]-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide (PubChem CID 16725229) has the molecular formula C20H27F3N2O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is (4Z)-N-[2-(2-hydroxyethylamino)ethyl]-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide.

Molecular Properties

Compound Name(4Z)-N-[2-(2-hydroxyethylamino)ethyl]-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide
PubChem CID16725229
Molecular FormulaC20H27F3N2O3
Molecular Weight400.44 g/mol
Exact Mass400.20
IUPAC Name(4Z)-N-[2-(2-hydroxyethylamino)ethyl]-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide
SMILESO=C(NCCNCCO)C1(C(F)(F)F)C/C(=C\Cc2ccccc2)CCCO1
InChIInChI=1S/C20H27F3N2O3/c21-20(22,23)19(18(27)25-11-10-24-12-13-26)15-17(7-4-14-28-19)9-8-16-5-2-1-3-6-16/h1-3,5-6,9,24,26H,4,7-8,10-15H2,(H,25,27)/b17-9-
InChIKeyDFFZUCPSVNHITK-MFOYZWKCSA-N
XLogP2.36
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-N-[2-(2-hydroxyethylamino)ethyl]-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide?
The IUPAC name of (4Z)-N-[2-(2-hydroxyethylamino)ethyl]-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide (CID 16725229) is (4Z)-N-[2-(2-hydroxyethylamino)ethyl]-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide.
What is the SMILES notation for (4Z)-N-[2-(2-hydroxyethylamino)ethyl]-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide?
The canonical SMILES for (4Z)-N-[2-(2-hydroxyethylamino)ethyl]-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide is O=C(NCCNCCO)C1(C(F)(F)F)C/C(=C\Cc2ccccc2)CCCO1.
What is the InChIKey of (4Z)-N-[2-(2-hydroxyethylamino)ethyl]-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide?
The InChIKey is DFFZUCPSVNHITK-MFOYZWKCSA-N. The full InChI is InChI=1S/C20H27F3N2O3/c21-20(22,23)19(18(27)25-11-10-24-12-13-26)15-17(7-4-14-28-19)9-8-16-5-2-1-3-6-16/h1-3,5-6,9,24,26H,4,7-8,10-15H2,(H,25,27)/b17-9-.
What are the key properties of (4Z)-N-[2-(2-hydroxyethylamino)ethyl]-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide?
(4Z)-N-[2-(2-hydroxyethylamino)ethyl]-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide has a molecular weight of 400.44 g/mol, XLogP of 2.36, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-N-[2-(2-hydroxyethylamino)ethyl]-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide is sourced from PubChem (CID 16725229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).