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

C23H18F6N2O4 — CID 10185369

IUPAC3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-[[1-(2,3,5-trifluorophenyl)cyclobutyl]methyl]propanamide
SMILESCc1noc(=O)c2ccc(NC(=O)C(O)(CC3(c4cc(F)cc(F)c4F)CCC3)C(F)(F)F)cc12
InChIInChI=1S/C23H18F6N2O4/c1-11-15-9-13(3-4-14(15)19(32)35-31-11)30-20(33)22(34,23(27,28)29)10-21(5-2-6-21)16-7-12(24)8-17(25)18(16)26/h3-4,7-9,34H,2,5-6,10H2,1H3,(H,30,33)
InChIKeyLEVWUZJIDRRVGC-UHFFFAOYSA-N
MW500.40 g/mol
LogP4.66
Rot. Bonds5

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

3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-[[1-(2,3,5-trifluorophenyl)cyclobutyl]methyl]propanamide (PubChem CID 10185369) has the molecular formula C23H18F6N2O4 and a molecular weight of 500.40 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-[[1-(2,3,5-trifluorophenyl)cyclobutyl]methyl]propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-[[1-(2,3,5-trifluorophenyl)cyclobutyl]methyl]propanamide
PubChem CID10185369
Molecular FormulaC23H18F6N2O4
Molecular Weight500.40 g/mol
Exact Mass500.12
IUPAC Name3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-[[1-(2,3,5-trifluorophenyl)cyclobutyl]methyl]propanamide
SMILESCc1noc(=O)c2ccc(NC(=O)C(O)(CC3(c4cc(F)cc(F)c4F)CCC3)C(F)(F)F)cc12
InChIInChI=1S/C23H18F6N2O4/c1-11-15-9-13(3-4-14(15)19(32)35-31-11)30-20(33)22(34,23(27,28)29)10-21(5-2-6-21)16-7-12(24)8-17(25)18(16)26/h3-4,7-9,34H,2,5-6,10H2,1H3,(H,30,33)
InChIKeyLEVWUZJIDRRVGC-UHFFFAOYSA-N
XLogP4.66
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.40
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(2-chloro-5-fluorophenyl)cyclobutyl]methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
CID 15984936
4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-1H-benzo[d][1,2]oxazin-6-yl)-2-(trifluoromethyl)pentanamide
CID 18551237
CID 9933946
CID 9933946
3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-[(5-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]propanamide
CID 10004421
2-benzyl-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-phenylpentanamide
CID 10127593
2-Cyclohexylmethyl-2-hydroxy-4-methyl-4-phenyl-pentanoic acid (4-methyl-1-oxo-1H-benzo[d][1,2]oxazin-6-yl)-amide
CID 10127709
2-benzyl-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide
CID 10289020
2-(cyclohexylmethyl)-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide
CID 10311251
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
3,3,3-trifluoro-2-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
CID 11583514
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
2-[(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
CID 11699191

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-(2,3,5-trifluorophenyl)cyclobutyl]methyl]propanamide?
The IUPAC name of 3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-[[1-(2,3,5-trifluorophenyl)cyclobutyl]methyl]propanamide (CID 10185369) is 3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-[[1-(2,3,5-trifluorophenyl)cyclobutyl]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-(2,3,5-trifluorophenyl)cyclobutyl]methyl]propanamide?
The canonical SMILES for 3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-[[1-(2,3,5-trifluorophenyl)cyclobutyl]methyl]propanamide is Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(c4cc(F)cc(F)c4F)CCC3)C(F)(F)F)cc12.
What is the InChIKey of 3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-[[1-(2,3,5-trifluorophenyl)cyclobutyl]methyl]propanamide?
The InChIKey is LEVWUZJIDRRVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F6N2O4/c1-11-15-9-13(3-4-14(15)19(32)35-31-11)30-20(33)22(34,23(27,28)29)10-21(5-2-6-21)16-7-12(24)8-17(25)18(16)26/h3-4,7-9,34H,2,5-6,10H2,1H3,(H,30,33).
What are the key properties of 3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-[[1-(2,3,5-trifluorophenyl)cyclobutyl]methyl]propanamide?
3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-[[1-(2,3,5-trifluorophenyl)cyclobutyl]methyl]propanamide has a molecular weight of 500.40 g/mol, XLogP of 4.66, 5 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-(2,3,5-trifluorophenyl)cyclobutyl]methyl]propanamide is sourced from PubChem (CID 10185369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).