3,3,3-trifluoro-2-[(5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide

C23H20F4N2O4 — CID 10027430

IUPAC3,3,3-trifluoro-2-[(5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
SMILESCc1noc(=O)c2ccc(NC(=O)C(O)(CC3CCCc4c(F)cccc43)C(F)(F)F)cc12
InChIInChI=1S/C23H20F4N2O4/c1-12-18-10-14(8-9-17(18)20(30)33-29-12)28-21(31)22(32,23(25,26)27)11-13-4-2-6-16-15(13)5-3-7-19(16)24/h3,5,7-10,13,32H,2,4,6,11H2,1H3,(H,28,31)
InChIKeyMDYXACRXKZSUBD-UHFFFAOYSA-N
MW464.42 g/mol
LogP4.38
Rot. Bonds4

About 3,3,3-trifluoro-2-[(5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide

3,3,3-trifluoro-2-[(5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide (PubChem CID 10027430) has the molecular formula C23H20F4N2O4 and a molecular weight of 464.42 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
PubChem CID10027430
Molecular FormulaC23H20F4N2O4
Molecular Weight464.42 g/mol
Exact Mass464.14
IUPAC Name3,3,3-trifluoro-2-[(5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
SMILESCc1noc(=O)c2ccc(NC(=O)C(O)(CC3CCCc4c(F)cccc43)C(F)(F)F)cc12
InChIInChI=1S/C23H20F4N2O4/c1-12-18-10-14(8-9-17(18)20(30)33-29-12)28-21(31)22(32,23(25,26)27)11-13-4-2-6-16-15(13)5-3-7-19(16)24/h3,5,7-10,13,32H,2,4,6,11H2,1H3,(H,28,31)
InChIKeyMDYXACRXKZSUBD-UHFFFAOYSA-N
XLogP4.38
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.42
LogP ≤ 54.38
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-[(5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide?
The IUPAC name of 3,3,3-trifluoro-2-[(5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide (CID 10027430) is 3,3,3-trifluoro-2-[(5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[(5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide?
The canonical SMILES for 3,3,3-trifluoro-2-[(5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide is Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3CCCc4c(F)cccc43)C(F)(F)F)cc12.
What is the InChIKey of 3,3,3-trifluoro-2-[(5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide?
The InChIKey is MDYXACRXKZSUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N2O4/c1-12-18-10-14(8-9-17(18)20(30)33-29-12)28-21(31)22(32,23(25,26)27)11-13-4-2-6-16-15(13)5-3-7-19(16)24/h3,5,7-10,13,32H,2,4,6,11H2,1H3,(H,28,31).
What are the key properties of 3,3,3-trifluoro-2-[(5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide?
3,3,3-trifluoro-2-[(5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide has a molecular weight of 464.42 g/mol, XLogP of 4.38, 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-[(5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide is sourced from PubChem (CID 10027430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).