4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid

C25H19ClF4N2O5 — CID 46926752

IUPAC4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid
SMILESC[C@H](c1ccc(-c2ccc(C(=O)O)c(F)c2)cc1Cl)[C@@](O)(c1cnc2c(c1)N(C)C(=O)CO2)C(F)(F)F
InChIInChI=1S/C25H19ClF4N2O5/c1-12(16-5-3-13(7-18(16)26)14-4-6-17(23(34)35)19(27)8-14)24(36,25(28,29)30)15-9-20-22(31-10-15)37-11-21(33)32(20)2/h3-10,12,36H,11H2,1-2H3,(H,34,35)/t12-,24-/m1/s1
InChIKeyTUYJZFHSBBVOEZ-OIRASMEMSA-N
MW538.88 g/mol
LogP5.15
Rot. Bonds5

About 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid

4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid (PubChem CID 46926752) has the molecular formula C25H19ClF4N2O5 and a molecular weight of 538.88 g/mol. Its IUPAC name is 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid
PubChem CID46926752
Molecular FormulaC25H19ClF4N2O5
Molecular Weight538.88 g/mol
Exact Mass538.09
IUPAC Name4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid
SMILESC[C@H](c1ccc(-c2ccc(C(=O)O)c(F)c2)cc1Cl)[C@@](O)(c1cnc2c(c1)N(C)C(=O)CO2)C(F)(F)F
InChIInChI=1S/C25H19ClF4N2O5/c1-12(16-5-3-13(7-18(16)26)14-4-6-17(23(34)35)19(27)8-14)24(36,25(28,29)30)15-9-20-22(31-10-15)37-11-21(33)32(20)2/h3-10,12,36H,11H2,1-2H3,(H,34,35)/t12-,24-/m1/s1
InChIKeyTUYJZFHSBBVOEZ-OIRASMEMSA-N
XLogP5.15
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.88
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid (CID 46926752) is 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid is C[C@H](c1ccc(-c2ccc(C(=O)O)c(F)c2)cc1Cl)[C@@](O)(c1cnc2c(c1)N(C)C(=O)CO2)C(F)(F)F.
What is the InChIKey of 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid?
The InChIKey is TUYJZFHSBBVOEZ-OIRASMEMSA-N. The full InChI is InChI=1S/C25H19ClF4N2O5/c1-12(16-5-3-13(7-18(16)26)14-4-6-17(23(34)35)19(27)8-14)24(36,25(28,29)30)15-9-20-22(31-10-15)37-11-21(33)32(20)2/h3-10,12,36H,11H2,1-2H3,(H,34,35)/t12-,24-/m1/s1.
What are the key properties of 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid?
4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid has a molecular weight of 538.88 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid is sourced from PubChem (CID 46926752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).