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

C22H17F5N2O4 — CID 10139942

IUPAC2-[[1-(2,5-difluorophenyl)cyclopropyl]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)(CC3(c4cc(F)ccc4F)CC3)C(F)(F)F)cc12
InChIInChI=1S/C22H17F5N2O4/c1-11-15-9-13(3-4-14(15)18(30)33-29-11)28-19(31)21(32,22(25,26)27)10-20(6-7-20)16-8-12(23)2-5-17(16)24/h2-5,8-9,32H,6-7,10H2,1H3,(H,28,31)
InChIKeyGOOSXGUFDRELNY-UHFFFAOYSA-N
MW468.38 g/mol
LogP4.13
Rot. Bonds5

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

2-[[1-(2,5-difluorophenyl)cyclopropyl]methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide (PubChem CID 10139942) has the molecular formula C22H17F5N2O4 and a molecular weight of 468.38 g/mol. Its IUPAC name is 2-[[1-(2,5-difluorophenyl)cyclopropyl]methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide.

Molecular Properties

Compound Name2-[[1-(2,5-difluorophenyl)cyclopropyl]methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
PubChem CID10139942
Molecular FormulaC22H17F5N2O4
Molecular Weight468.38 g/mol
Exact Mass468.11
IUPAC Name2-[[1-(2,5-difluorophenyl)cyclopropyl]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)(CC3(c4cc(F)ccc4F)CC3)C(F)(F)F)cc12
InChIInChI=1S/C22H17F5N2O4/c1-11-15-9-13(3-4-14(15)18(30)33-29-11)28-19(31)21(32,22(25,26)27)10-20(6-7-20)16-8-12(23)2-5-17(16)24/h2-5,8-9,32H,6-7,10H2,1H3,(H,28,31)
InChIKeyGOOSXGUFDRELNY-UHFFFAOYSA-N
XLogP4.13
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.38
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,5-difluorophenyl)cyclopropyl]methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide?
The IUPAC name of 2-[[1-(2,5-difluorophenyl)cyclopropyl]methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide (CID 10139942) is 2-[[1-(2,5-difluorophenyl)cyclopropyl]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-[[1-(2,5-difluorophenyl)cyclopropyl]methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide?
The canonical SMILES for 2-[[1-(2,5-difluorophenyl)cyclopropyl]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)(CC3(c4cc(F)ccc4F)CC3)C(F)(F)F)cc12.
What is the InChIKey of 2-[[1-(2,5-difluorophenyl)cyclopropyl]methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide?
The InChIKey is GOOSXGUFDRELNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F5N2O4/c1-11-15-9-13(3-4-14(15)18(30)33-29-11)28-19(31)21(32,22(25,26)27)10-20(6-7-20)16-8-12(23)2-5-17(16)24/h2-5,8-9,32H,6-7,10H2,1H3,(H,28,31).
What are the key properties of 2-[[1-(2,5-difluorophenyl)cyclopropyl]methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide?
2-[[1-(2,5-difluorophenyl)cyclopropyl]methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide has a molecular weight of 468.38 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,5-difluorophenyl)cyclopropyl]methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide is sourced from PubChem (CID 10139942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).