3-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoic acid

C23H20ClF3N2O4 — CID 46940637

IUPAC3-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoic acid
SMILESCc1cnc(C(O)(C(C)c2ccc(OCc3cccc(C(=O)O)c3)cc2Cl)C(F)(F)F)cn1
InChIInChI=1S/C23H20ClF3N2O4/c1-13-10-29-20(11-28-13)22(32,23(25,26)27)14(2)18-7-6-17(9-19(18)24)33-12-15-4-3-5-16(8-15)21(30)31/h3-11,14,32H,12H2,1-2H3,(H,30,31)
InChIKeySRBOBLHVXYZDNB-UHFFFAOYSA-N
MW480.87 g/mol
LogP5.27
Rot. Bonds7

About 3-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoic acid

3-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoic acid (PubChem CID 46940637) has the molecular formula C23H20ClF3N2O4 and a molecular weight of 480.87 g/mol. Its IUPAC name is 3-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoic acid
PubChem CID46940637
Molecular FormulaC23H20ClF3N2O4
Molecular Weight480.87 g/mol
Exact Mass480.11
IUPAC Name3-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoic acid
SMILESCc1cnc(C(O)(C(C)c2ccc(OCc3cccc(C(=O)O)c3)cc2Cl)C(F)(F)F)cn1
InChIInChI=1S/C23H20ClF3N2O4/c1-13-10-29-20(11-28-13)22(32,23(25,26)27)14(2)18-7-6-17(9-19(18)24)33-12-15-4-3-5-16(8-15)21(30)31/h3-11,14,32H,12H2,1-2H3,(H,30,31)
InChIKeySRBOBLHVXYZDNB-UHFFFAOYSA-N
XLogP5.27
TPSA92.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.87
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 11167803
CID 11167803
CID 20346022
CID 20346022
CID 25252757
CID 25252757
CID 25254297
CID 25254297
CID 25254298
CID 25254298
CID 46940109
CID 46940109
CID 46940110
CID 46940110
CID 46940466
CID 46940466
CID 46940468
CID 46940468
CID 46940553
CID 46940553
CID 46940636
CID 46940636
CID 46940638
CID 46940638

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoic acid (CID 46940637) is 3-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoic acid is Cc1cnc(C(O)(C(C)c2ccc(OCc3cccc(C(=O)O)c3)cc2Cl)C(F)(F)F)cn1.
What is the InChIKey of 3-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoic acid?
The InChIKey is SRBOBLHVXYZDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N2O4/c1-13-10-29-20(11-28-13)22(32,23(25,26)27)14(2)18-7-6-17(9-19(18)24)33-12-15-4-3-5-16(8-15)21(30)31/h3-11,14,32H,12H2,1-2H3,(H,30,31).
What are the key properties of 3-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoic acid?
3-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoic acid has a molecular weight of 480.87 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 46940637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).