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

C22H25F3N2O2 — CID 16725213

IUPAC(2S,4R)-4-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide
SMILESO=C(NCc1ccccn1)[C@]1(C(F)(F)F)C[C@H](CCc2ccccc2)CCCO1
InChIInChI=1S/C22H25F3N2O2/c23-22(24,25)21(20(28)27-16-19-10-4-5-13-26-19)15-18(9-6-14-29-21)12-11-17-7-2-1-3-8-17/h1-5,7-8,10,13,18H,6,9,11-12,14-16H2,(H,27,28)/t18-,21-/m0/s1
InChIKeyUESDVBVAZNYALM-RXVVDRJESA-N
MW406.45 g/mol
LogP4.45
Rot. Bonds6

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

(2S,4R)-4-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide (PubChem CID 16725213) has the molecular formula C22H25F3N2O2 and a molecular weight of 406.45 g/mol. Its IUPAC name is (2S,4R)-4-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide
PubChem CID16725213
Molecular FormulaC22H25F3N2O2
Molecular Weight406.45 g/mol
Exact Mass406.19
IUPAC Name(2S,4R)-4-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide
SMILESO=C(NCc1ccccn1)[C@]1(C(F)(F)F)C[C@H](CCc2ccccc2)CCCO1
InChIInChI=1S/C22H25F3N2O2/c23-22(24,25)21(20(28)27-16-19-10-4-5-13-26-19)15-18(9-6-14-29-21)12-11-17-7-2-1-3-8-17/h1-5,7-8,10,13,18H,6,9,11-12,14-16H2,(H,27,28)/t18-,21-/m0/s1
InChIKeyUESDVBVAZNYALM-RXVVDRJESA-N
XLogP4.45
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide?
The IUPAC name of (2S,4R)-4-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide (CID 16725213) is (2S,4R)-4-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide is O=C(NCc1ccccn1)[C@]1(C(F)(F)F)C[C@H](CCc2ccccc2)CCCO1.
What is the InChIKey of (2S,4R)-4-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide?
The InChIKey is UESDVBVAZNYALM-RXVVDRJESA-N. The full InChI is InChI=1S/C22H25F3N2O2/c23-22(24,25)21(20(28)27-16-19-10-4-5-13-26-19)15-18(9-6-14-29-21)12-11-17-7-2-1-3-8-17/h1-5,7-8,10,13,18H,6,9,11-12,14-16H2,(H,27,28)/t18-,21-/m0/s1.
What are the key properties of (2S,4R)-4-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide?
(2S,4R)-4-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide has a molecular weight of 406.45 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)oxepane-2-carboxamide is sourced from PubChem (CID 16725213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).