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

C24H20F3N3O4 — CID 11612527

IUPAC2-[(5-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
SMILESCc1noc(=O)c2ccc(NC(=O)C(O)(CC3CCCc4c(C#N)cccc43)C(F)(F)F)cc12
InChIInChI=1S/C24H20F3N3O4/c1-13-20-10-16(8-9-19(20)21(31)34-30-13)29-22(32)23(33,24(25,26)27)11-14-4-2-7-18-15(12-28)5-3-6-17(14)18/h3,5-6,8-10,14,33H,2,4,7,11H2,1H3,(H,29,32)
InChIKeyASBUXVKPNDZGBC-UHFFFAOYSA-N
MW471.44 g/mol
LogP4.11
Rot. Bonds4

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

2-[(5-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide (PubChem CID 11612527) has the molecular formula C24H20F3N3O4 and a molecular weight of 471.44 g/mol. Its IUPAC name is 2-[(5-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide.

Molecular Properties

Compound Name2-[(5-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
PubChem CID11612527
Molecular FormulaC24H20F3N3O4
Molecular Weight471.44 g/mol
Exact Mass471.14
IUPAC Name2-[(5-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
SMILESCc1noc(=O)c2ccc(NC(=O)C(O)(CC3CCCc4c(C#N)cccc43)C(F)(F)F)cc12
InChIInChI=1S/C24H20F3N3O4/c1-13-20-10-16(8-9-19(20)21(31)34-30-13)29-22(32)23(33,24(25,26)27)11-14-4-2-7-18-15(12-28)5-3-6-17(14)18/h3,5-6,8-10,14,33H,2,4,7,11H2,1H3,(H,29,32)
InChIKeyASBUXVKPNDZGBC-UHFFFAOYSA-N
XLogP4.11
TPSA116.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide?
The IUPAC name of 2-[(5-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide (CID 11612527) is 2-[(5-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide.
What is the SMILES notation for 2-[(5-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide?
The canonical SMILES for 2-[(5-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide is Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3CCCc4c(C#N)cccc43)C(F)(F)F)cc12.
What is the InChIKey of 2-[(5-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide?
The InChIKey is ASBUXVKPNDZGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O4/c1-13-20-10-16(8-9-19(20)21(31)34-30-13)29-22(32)23(33,24(25,26)27)11-14-4-2-7-18-15(12-28)5-3-6-17(14)18/h3,5-6,8-10,14,33H,2,4,7,11H2,1H3,(H,29,32).
What are the key properties of 2-[(5-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide?
2-[(5-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide has a molecular weight of 471.44 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide is sourced from PubChem (CID 11612527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).