(2S,4R)-N-benzyl-4-butyl-2-(trifluoromethyl)oxepane-2-carboxamide

C19H26F3NO2 — CID 16725193

IUPAC(2S,4R)-N-benzyl-4-butyl-2-(trifluoromethyl)oxepane-2-carboxamide
SMILESCCCC[C@@H]1CCCO[C@@](C(=O)NCc2ccccc2)(C(F)(F)F)C1
InChIInChI=1S/C19H26F3NO2/c1-2-3-8-15-11-7-12-25-18(13-15,19(20,21)22)17(24)23-14-16-9-5-4-6-10-16/h4-6,9-10,15H,2-3,7-8,11-14H2,1H3,(H,23,24)/t15-,18+/m1/s1
InChIKeyWQISHQJADNYWHN-QAPCUYQASA-N
MW357.42 g/mol
LogP4.61
Rot. Bonds6

About (2S,4R)-N-benzyl-4-butyl-2-(trifluoromethyl)oxepane-2-carboxamide

(2S,4R)-N-benzyl-4-butyl-2-(trifluoromethyl)oxepane-2-carboxamide (PubChem CID 16725193) has the molecular formula C19H26F3NO2 and a molecular weight of 357.42 g/mol. Its IUPAC name is (2S,4R)-N-benzyl-4-butyl-2-(trifluoromethyl)oxepane-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-benzyl-4-butyl-2-(trifluoromethyl)oxepane-2-carboxamide
PubChem CID16725193
Molecular FormulaC19H26F3NO2
Molecular Weight357.42 g/mol
Exact Mass357.19
IUPAC Name(2S,4R)-N-benzyl-4-butyl-2-(trifluoromethyl)oxepane-2-carboxamide
SMILESCCCC[C@@H]1CCCO[C@@](C(=O)NCc2ccccc2)(C(F)(F)F)C1
InChIInChI=1S/C19H26F3NO2/c1-2-3-8-15-11-7-12-25-18(13-15,19(20,21)22)17(24)23-14-16-9-5-4-6-10-16/h4-6,9-10,15H,2-3,7-8,11-14H2,1H3,(H,23,24)/t15-,18+/m1/s1
InChIKeyWQISHQJADNYWHN-QAPCUYQASA-N
XLogP4.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-benzyl-4-butyl-2-(trifluoromethyl)oxepane-2-carboxamide?
The IUPAC name of (2S,4R)-N-benzyl-4-butyl-2-(trifluoromethyl)oxepane-2-carboxamide (CID 16725193) is (2S,4R)-N-benzyl-4-butyl-2-(trifluoromethyl)oxepane-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-benzyl-4-butyl-2-(trifluoromethyl)oxepane-2-carboxamide?
The canonical SMILES for (2S,4R)-N-benzyl-4-butyl-2-(trifluoromethyl)oxepane-2-carboxamide is CCCC[C@@H]1CCCO[C@@](C(=O)NCc2ccccc2)(C(F)(F)F)C1.
What is the InChIKey of (2S,4R)-N-benzyl-4-butyl-2-(trifluoromethyl)oxepane-2-carboxamide?
The InChIKey is WQISHQJADNYWHN-QAPCUYQASA-N. The full InChI is InChI=1S/C19H26F3NO2/c1-2-3-8-15-11-7-12-25-18(13-15,19(20,21)22)17(24)23-14-16-9-5-4-6-10-16/h4-6,9-10,15H,2-3,7-8,11-14H2,1H3,(H,23,24)/t15-,18+/m1/s1.
What are the key properties of (2S,4R)-N-benzyl-4-butyl-2-(trifluoromethyl)oxepane-2-carboxamide?
(2S,4R)-N-benzyl-4-butyl-2-(trifluoromethyl)oxepane-2-carboxamide has a molecular weight of 357.42 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-benzyl-4-butyl-2-(trifluoromethyl)oxepane-2-carboxamide is sourced from PubChem (CID 16725193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).