3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-[(1-pentan-3-yl-3,4-dihydro-2H-naphthalen-1-yl)methyl]propanamide

C28H31F3N2O4 — CID 11548068

IUPAC3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-[(1-pentan-3-yl-3,4-dihydro-2H-naphthalen-1-yl)methyl]propanamide
SMILESCCC(CC)C1(CC(O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCCc2ccccc21
InChIInChI=1S/C28H31F3N2O4/c1-4-19(5-2)26(14-8-10-18-9-6-7-11-23(18)26)16-27(36,28(29,30)31)25(35)32-20-12-13-21-22(15-20)17(3)33-37-24(21)34/h6-7,9,11-13,15,19,36H,4-5,8,10,14,16H2,1-3H3,(H,32,35)
InChIKeyDQJNUZLNTOXAIO-UHFFFAOYSA-N
MW516.56 g/mol
LogP5.83
Rot. Bonds7

About 3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-[(1-pentan-3-yl-3,4-dihydro-2H-naphthalen-1-yl)methyl]propanamide

3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-[(1-pentan-3-yl-3,4-dihydro-2H-naphthalen-1-yl)methyl]propanamide (PubChem CID 11548068) has the molecular formula C28H31F3N2O4 and a molecular weight of 516.56 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-[(1-pentan-3-yl-3,4-dihydro-2H-naphthalen-1-yl)methyl]propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-[(1-pentan-3-yl-3,4-dihydro-2H-naphthalen-1-yl)methyl]propanamide
PubChem CID11548068
Molecular FormulaC28H31F3N2O4
Molecular Weight516.56 g/mol
Exact Mass516.22
IUPAC Name3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-[(1-pentan-3-yl-3,4-dihydro-2H-naphthalen-1-yl)methyl]propanamide
SMILESCCC(CC)C1(CC(O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCCc2ccccc21
InChIInChI=1S/C28H31F3N2O4/c1-4-19(5-2)26(14-8-10-18-9-6-7-11-23(18)26)16-27(36,28(29,30)31)25(35)32-20-12-13-21-22(15-20)17(3)33-37-24(21)34/h6-7,9,11-13,15,19,36H,4-5,8,10,14,16H2,1-3H3,(H,32,35)
InChIKeyDQJNUZLNTOXAIO-UHFFFAOYSA-N
XLogP5.83
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.56
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-[(1-pentan-3-yl-3,4-dihydro-2H-naphthalen-1-yl)methyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-[(1-pentan-3-yl-3,4-dihydro-2H-naphthalen-1-yl)methyl]propanamide?
The IUPAC name of 3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-[(1-pentan-3-yl-3,4-dihydro-2H-naphthalen-1-yl)methyl]propanamide (CID 11548068) is 3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-[(1-pentan-3-yl-3,4-dihydro-2H-naphthalen-1-yl)methyl]propanamide.
What is the SMILES notation for 3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-[(1-pentan-3-yl-3,4-dihydro-2H-naphthalen-1-yl)methyl]propanamide?
The canonical SMILES for 3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-[(1-pentan-3-yl-3,4-dihydro-2H-naphthalen-1-yl)methyl]propanamide is CCC(CC)C1(CC(O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCCc2ccccc21.
What is the InChIKey of 3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-[(1-pentan-3-yl-3,4-dihydro-2H-naphthalen-1-yl)methyl]propanamide?
The InChIKey is DQJNUZLNTOXAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N2O4/c1-4-19(5-2)26(14-8-10-18-9-6-7-11-23(18)26)16-27(36,28(29,30)31)25(35)32-20-12-13-21-22(15-20)17(3)33-37-24(21)34/h6-7,9,11-13,15,19,36H,4-5,8,10,14,16H2,1-3H3,(H,32,35).
What are the key properties of 3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-[(1-pentan-3-yl-3,4-dihydro-2H-naphthalen-1-yl)methyl]propanamide?
3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-[(1-pentan-3-yl-3,4-dihydro-2H-naphthalen-1-yl)methyl]propanamide has a molecular weight of 516.56 g/mol, XLogP of 5.83, 7 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-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-[(1-pentan-3-yl-3,4-dihydro-2H-naphthalen-1-yl)methyl]propanamide is sourced from PubChem (CID 11548068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).