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

C23H21F3N2O6 — CID 142913774

IUPAC3,3,3-trifluoro-2-hydroxy-2-[[1-(3-hydroxy-2-methoxyphenyl)cyclopropyl]methyl]-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
SMILESCOc1c(O)cccc1C1(CC(O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CC1
InChIInChI=1S/C23H21F3N2O6/c1-12-15-10-13(6-7-14(15)19(30)34-28-12)27-20(31)22(32,23(24,25)26)11-21(8-9-21)16-4-3-5-17(29)18(16)33-2/h3-7,10,29,32H,8-9,11H2,1-2H3,(H,27,31)
InChIKeyIQUAUOHJHQUSDS-UHFFFAOYSA-N
MW478.42 g/mol
LogP3.56
Rot. Bonds6

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

3,3,3-trifluoro-2-hydroxy-2-[[1-(3-hydroxy-2-methoxyphenyl)cyclopropyl]methyl]-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide (PubChem CID 142913774) has the molecular formula C23H21F3N2O6 and a molecular weight of 478.42 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-hydroxy-2-[[1-(3-hydroxy-2-methoxyphenyl)cyclopropyl]methyl]-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-hydroxy-2-[[1-(3-hydroxy-2-methoxyphenyl)cyclopropyl]methyl]-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
PubChem CID142913774
Molecular FormulaC23H21F3N2O6
Molecular Weight478.42 g/mol
Exact Mass478.14
IUPAC Name3,3,3-trifluoro-2-hydroxy-2-[[1-(3-hydroxy-2-methoxyphenyl)cyclopropyl]methyl]-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
SMILESCOc1c(O)cccc1C1(CC(O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CC1
InChIInChI=1S/C23H21F3N2O6/c1-12-15-10-13(6-7-14(15)19(30)34-28-12)27-20(31)22(32,23(24,25)26)11-21(8-9-21)16-4-3-5-17(29)18(16)33-2/h3-7,10,29,32H,8-9,11H2,1-2H3,(H,27,31)
InChIKeyIQUAUOHJHQUSDS-UHFFFAOYSA-N
XLogP3.56
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.42
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-hydroxy-2-[[1-(3-hydroxy-2-methoxyphenyl)cyclopropyl]methyl]-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide?
The IUPAC name of 3,3,3-trifluoro-2-hydroxy-2-[[1-(3-hydroxy-2-methoxyphenyl)cyclopropyl]methyl]-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide (CID 142913774) is 3,3,3-trifluoro-2-hydroxy-2-[[1-(3-hydroxy-2-methoxyphenyl)cyclopropyl]methyl]-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide.
What is the SMILES notation for 3,3,3-trifluoro-2-hydroxy-2-[[1-(3-hydroxy-2-methoxyphenyl)cyclopropyl]methyl]-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide?
The canonical SMILES for 3,3,3-trifluoro-2-hydroxy-2-[[1-(3-hydroxy-2-methoxyphenyl)cyclopropyl]methyl]-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide is COc1c(O)cccc1C1(CC(O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CC1.
What is the InChIKey of 3,3,3-trifluoro-2-hydroxy-2-[[1-(3-hydroxy-2-methoxyphenyl)cyclopropyl]methyl]-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide?
The InChIKey is IQUAUOHJHQUSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O6/c1-12-15-10-13(6-7-14(15)19(30)34-28-12)27-20(31)22(32,23(24,25)26)11-21(8-9-21)16-4-3-5-17(29)18(16)33-2/h3-7,10,29,32H,8-9,11H2,1-2H3,(H,27,31).
What are the key properties of 3,3,3-trifluoro-2-hydroxy-2-[[1-(3-hydroxy-2-methoxyphenyl)cyclopropyl]methyl]-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide?
3,3,3-trifluoro-2-hydroxy-2-[[1-(3-hydroxy-2-methoxyphenyl)cyclopropyl]methyl]-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide has a molecular weight of 478.42 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-hydroxy-2-[[1-(3-hydroxy-2-methoxyphenyl)cyclopropyl]methyl]-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide is sourced from PubChem (CID 142913774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).