(4E)-N-benzyl-4-(3-hydroxypropylidene)-2-(trifluoromethyl)oxepane-2-carboxamide

C18H22F3NO3 — CID 16725257

IUPAC(4E)-N-benzyl-4-(3-hydroxypropylidene)-2-(trifluoromethyl)oxepane-2-carboxamide
SMILESO=C(NCc1ccccc1)C1(C(F)(F)F)C/C(=C/CCO)CCCO1
InChIInChI=1S/C18H22F3NO3/c19-18(20,21)17(12-14(8-4-10-23)9-5-11-25-17)16(24)22-13-15-6-2-1-3-7-15/h1-3,6-8,23H,4-5,9-13H2,(H,22,24)/b14-8+
InChIKeyLSIHNRUACNKZKD-RIYZIHGNSA-N
MW357.37 g/mol
LogP3.11
Rot. Bonds5

About (4E)-N-benzyl-4-(3-hydroxypropylidene)-2-(trifluoromethyl)oxepane-2-carboxamide

(4E)-N-benzyl-4-(3-hydroxypropylidene)-2-(trifluoromethyl)oxepane-2-carboxamide (PubChem CID 16725257) has the molecular formula C18H22F3NO3 and a molecular weight of 357.37 g/mol. Its IUPAC name is (4E)-N-benzyl-4-(3-hydroxypropylidene)-2-(trifluoromethyl)oxepane-2-carboxamide.

Molecular Properties

Compound Name(4E)-N-benzyl-4-(3-hydroxypropylidene)-2-(trifluoromethyl)oxepane-2-carboxamide
PubChem CID16725257
Molecular FormulaC18H22F3NO3
Molecular Weight357.37 g/mol
Exact Mass357.16
IUPAC Name(4E)-N-benzyl-4-(3-hydroxypropylidene)-2-(trifluoromethyl)oxepane-2-carboxamide
SMILESO=C(NCc1ccccc1)C1(C(F)(F)F)C/C(=C/CCO)CCCO1
InChIInChI=1S/C18H22F3NO3/c19-18(20,21)17(12-14(8-4-10-23)9-5-11-25-17)16(24)22-13-15-6-2-1-3-7-15/h1-3,6-8,23H,4-5,9-13H2,(H,22,24)/b14-8+
InChIKeyLSIHNRUACNKZKD-RIYZIHGNSA-N
XLogP3.11
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 53.11
H-Bond Donors ≤ 52
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 (4E)-N-benzyl-4-(3-hydroxypropylidene)-2-(trifluoromethyl)oxepane-2-carboxamide?
The IUPAC name of (4E)-N-benzyl-4-(3-hydroxypropylidene)-2-(trifluoromethyl)oxepane-2-carboxamide (CID 16725257) is (4E)-N-benzyl-4-(3-hydroxypropylidene)-2-(trifluoromethyl)oxepane-2-carboxamide.
What is the SMILES notation for (4E)-N-benzyl-4-(3-hydroxypropylidene)-2-(trifluoromethyl)oxepane-2-carboxamide?
The canonical SMILES for (4E)-N-benzyl-4-(3-hydroxypropylidene)-2-(trifluoromethyl)oxepane-2-carboxamide is O=C(NCc1ccccc1)C1(C(F)(F)F)C/C(=C/CCO)CCCO1.
What is the InChIKey of (4E)-N-benzyl-4-(3-hydroxypropylidene)-2-(trifluoromethyl)oxepane-2-carboxamide?
The InChIKey is LSIHNRUACNKZKD-RIYZIHGNSA-N. The full InChI is InChI=1S/C18H22F3NO3/c19-18(20,21)17(12-14(8-4-10-23)9-5-11-25-17)16(24)22-13-15-6-2-1-3-7-15/h1-3,6-8,23H,4-5,9-13H2,(H,22,24)/b14-8+.
What are the key properties of (4E)-N-benzyl-4-(3-hydroxypropylidene)-2-(trifluoromethyl)oxepane-2-carboxamide?
(4E)-N-benzyl-4-(3-hydroxypropylidene)-2-(trifluoromethyl)oxepane-2-carboxamide has a molecular weight of 357.37 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-benzyl-4-(3-hydroxypropylidene)-2-(trifluoromethyl)oxepane-2-carboxamide is sourced from PubChem (CID 16725257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).