(2S,4R)-4-propyl-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide

C17H23F3N2O2 — CID 16725233

IUPAC(2S,4R)-4-propyl-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide
SMILESCCC[C@@H]1CCCO[C@@](C(=O)NCc2ccccn2)(C(F)(F)F)C1
InChIInChI=1S/C17H23F3N2O2/c1-2-6-13-7-5-10-24-16(11-13,17(18,19)20)15(23)22-12-14-8-3-4-9-21-14/h3-4,8-9,13H,2,5-7,10-12H2,1H3,(H,22,23)/t13-,16+/m1/s1
InChIKeyLTHCIZDKWXLKCY-CJNGLKHVSA-N
MW344.38 g/mol
LogP3.62
Rot. Bonds5

About (2S,4R)-4-propyl-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide

(2S,4R)-4-propyl-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide (PubChem CID 16725233) has the molecular formula C17H23F3N2O2 and a molecular weight of 344.38 g/mol. Its IUPAC name is (2S,4R)-4-propyl-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-propyl-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide
PubChem CID16725233
Molecular FormulaC17H23F3N2O2
Molecular Weight344.38 g/mol
Exact Mass344.17
IUPAC Name(2S,4R)-4-propyl-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide
SMILESCCC[C@@H]1CCCO[C@@](C(=O)NCc2ccccn2)(C(F)(F)F)C1
InChIInChI=1S/C17H23F3N2O2/c1-2-6-13-7-5-10-24-16(11-13,17(18,19)20)15(23)22-12-14-8-3-4-9-21-14/h3-4,8-9,13H,2,5-7,10-12H2,1H3,(H,22,23)/t13-,16+/m1/s1
InChIKeyLTHCIZDKWXLKCY-CJNGLKHVSA-N
XLogP3.62
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-propyl-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide?
The IUPAC name of (2S,4R)-4-propyl-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide (CID 16725233) is (2S,4R)-4-propyl-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-propyl-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide?
The canonical SMILES for (2S,4R)-4-propyl-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide is CCC[C@@H]1CCCO[C@@](C(=O)NCc2ccccn2)(C(F)(F)F)C1.
What is the InChIKey of (2S,4R)-4-propyl-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide?
The InChIKey is LTHCIZDKWXLKCY-CJNGLKHVSA-N. The full InChI is InChI=1S/C17H23F3N2O2/c1-2-6-13-7-5-10-24-16(11-13,17(18,19)20)15(23)22-12-14-8-3-4-9-21-14/h3-4,8-9,13H,2,5-7,10-12H2,1H3,(H,22,23)/t13-,16+/m1/s1.
What are the key properties of (2S,4R)-4-propyl-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide?
(2S,4R)-4-propyl-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide has a molecular weight of 344.38 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-propyl-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide is sourced from PubChem (CID 16725233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).