(2S,3R)-N-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-3-(trifluoromethyl)-1,4-dioxane-2-carboxamide

C16H17F3N2O5 — CID 154769995

IUPAC(2S,3R)-N-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-3-(trifluoromethyl)-1,4-dioxane-2-carboxamide
SMILESO=C(NCC(=O)N1CCOc2ccccc21)[C@H]1OCCO[C@H]1C(F)(F)F
InChIInChI=1S/C16H17F3N2O5/c17-16(18,19)14-13(25-7-8-26-14)15(23)20-9-12(22)21-5-6-24-11-4-2-1-3-10(11)21/h1-4,13-14H,5-9H2,(H,20,23)/t13-,14+/m0/s1
InChIKeyYSNVWVXNHBCQJV-UONOGXRCSA-N
MW374.32 g/mol
LogP0.87
Rot. Bonds3

About (2S,3R)-N-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-3-(trifluoromethyl)-1,4-dioxane-2-carboxamide

(2S,3R)-N-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-3-(trifluoromethyl)-1,4-dioxane-2-carboxamide (PubChem CID 154769995) has the molecular formula C16H17F3N2O5 and a molecular weight of 374.32 g/mol. Its IUPAC name is (2S,3R)-N-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-3-(trifluoromethyl)-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-N-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-3-(trifluoromethyl)-1,4-dioxane-2-carboxamide
PubChem CID154769995
Molecular FormulaC16H17F3N2O5
Molecular Weight374.32 g/mol
Exact Mass374.11
IUPAC Name(2S,3R)-N-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-3-(trifluoromethyl)-1,4-dioxane-2-carboxamide
SMILESO=C(NCC(=O)N1CCOc2ccccc21)[C@H]1OCCO[C@H]1C(F)(F)F
InChIInChI=1S/C16H17F3N2O5/c17-16(18,19)14-13(25-7-8-26-14)15(23)20-9-12(22)21-5-6-24-11-4-2-1-3-10(11)21/h1-4,13-14H,5-9H2,(H,20,23)/t13-,14+/m0/s1
InChIKeyYSNVWVXNHBCQJV-UONOGXRCSA-N
XLogP0.87
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-3-(trifluoromethyl)-1,4-dioxane-2-carboxamide?
The IUPAC name of (2S,3R)-N-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-3-(trifluoromethyl)-1,4-dioxane-2-carboxamide (CID 154769995) is (2S,3R)-N-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-3-(trifluoromethyl)-1,4-dioxane-2-carboxamide.
What is the SMILES notation for (2S,3R)-N-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-3-(trifluoromethyl)-1,4-dioxane-2-carboxamide?
The canonical SMILES for (2S,3R)-N-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-3-(trifluoromethyl)-1,4-dioxane-2-carboxamide is O=C(NCC(=O)N1CCOc2ccccc21)[C@H]1OCCO[C@H]1C(F)(F)F.
What is the InChIKey of (2S,3R)-N-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-3-(trifluoromethyl)-1,4-dioxane-2-carboxamide?
The InChIKey is YSNVWVXNHBCQJV-UONOGXRCSA-N. The full InChI is InChI=1S/C16H17F3N2O5/c17-16(18,19)14-13(25-7-8-26-14)15(23)20-9-12(22)21-5-6-24-11-4-2-1-3-10(11)21/h1-4,13-14H,5-9H2,(H,20,23)/t13-,14+/m0/s1.
What are the key properties of (2S,3R)-N-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-3-(trifluoromethyl)-1,4-dioxane-2-carboxamide?
(2S,3R)-N-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-3-(trifluoromethyl)-1,4-dioxane-2-carboxamide has a molecular weight of 374.32 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-3-(trifluoromethyl)-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 154769995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).