3,3,3-trifluoro-2-hydroxy-2-(3H-inden-1-ylmethyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide

C22H17F3N2O4 — CID 11212571

IUPAC3,3,3-trifluoro-2-hydroxy-2-(3H-inden-1-ylmethyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
SMILESCc1noc(=O)c2ccc(NC(=O)C(O)(CC3=CCc4ccccc43)C(F)(F)F)cc12
InChIInChI=1S/C22H17F3N2O4/c1-12-18-10-15(8-9-17(18)19(28)31-27-12)26-20(29)21(30,22(23,24)25)11-14-7-6-13-4-2-3-5-16(13)14/h2-5,7-10,30H,6,11H2,1H3,(H,26,29)
InChIKeyWFHIGQBIPZQKTO-UHFFFAOYSA-N
MW430.38 g/mol
LogP3.76
Rot. Bonds4

About 3,3,3-trifluoro-2-hydroxy-2-(3H-inden-1-ylmethyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide

3,3,3-trifluoro-2-hydroxy-2-(3H-inden-1-ylmethyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide (PubChem CID 11212571) has the molecular formula C22H17F3N2O4 and a molecular weight of 430.38 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-hydroxy-2-(3H-inden-1-ylmethyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-hydroxy-2-(3H-inden-1-ylmethyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
PubChem CID11212571
Molecular FormulaC22H17F3N2O4
Molecular Weight430.38 g/mol
Exact Mass430.11
IUPAC Name3,3,3-trifluoro-2-hydroxy-2-(3H-inden-1-ylmethyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
SMILESCc1noc(=O)c2ccc(NC(=O)C(O)(CC3=CCc4ccccc43)C(F)(F)F)cc12
InChIInChI=1S/C22H17F3N2O4/c1-12-18-10-15(8-9-17(18)19(28)31-27-12)26-20(29)21(30,22(23,24)25)11-14-7-6-13-4-2-3-5-16(13)14/h2-5,7-10,30H,6,11H2,1H3,(H,26,29)
InChIKeyWFHIGQBIPZQKTO-UHFFFAOYSA-N
XLogP3.76
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-hydroxy-2-(3H-inden-1-ylmethyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide?
The IUPAC name of 3,3,3-trifluoro-2-hydroxy-2-(3H-inden-1-ylmethyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide (CID 11212571) is 3,3,3-trifluoro-2-hydroxy-2-(3H-inden-1-ylmethyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide.
What is the SMILES notation for 3,3,3-trifluoro-2-hydroxy-2-(3H-inden-1-ylmethyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide?
The canonical SMILES for 3,3,3-trifluoro-2-hydroxy-2-(3H-inden-1-ylmethyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide is Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3=CCc4ccccc43)C(F)(F)F)cc12.
What is the InChIKey of 3,3,3-trifluoro-2-hydroxy-2-(3H-inden-1-ylmethyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide?
The InChIKey is WFHIGQBIPZQKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O4/c1-12-18-10-15(8-9-17(18)19(28)31-27-12)26-20(29)21(30,22(23,24)25)11-14-7-6-13-4-2-3-5-16(13)14/h2-5,7-10,30H,6,11H2,1H3,(H,26,29).
What are the key properties of 3,3,3-trifluoro-2-hydroxy-2-(3H-inden-1-ylmethyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide?
3,3,3-trifluoro-2-hydroxy-2-(3H-inden-1-ylmethyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide has a molecular weight of 430.38 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-hydroxy-2-(3H-inden-1-ylmethyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide is sourced from PubChem (CID 11212571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).