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

C24H22ClF3N2O4 — CID 46940636

IUPACmethyl 3-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1cccc(COc2ccc(C(C)C(O)(c3cnc(C)cn3)C(F)(F)F)c(Cl)c2)c1
InChIInChI=1S/C24H22ClF3N2O4/c1-14-11-30-21(12-29-14)23(32,24(26,27)28)15(2)19-8-7-18(10-20(19)25)34-13-16-5-4-6-17(9-16)22(31)33-3/h4-12,15,32H,13H2,1-3H3
InChIKeySGTJIDMQKWMZID-UHFFFAOYSA-N
MW494.90 g/mol
LogP5.36
Rot. Bonds7

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

methyl 3-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoate (PubChem CID 46940636) has the molecular formula C24H22ClF3N2O4 and a molecular weight of 494.90 g/mol. Its IUPAC name is methyl 3-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoate
PubChem CID46940636
Molecular FormulaC24H22ClF3N2O4
Molecular Weight494.90 g/mol
Exact Mass494.12
IUPAC Namemethyl 3-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1cccc(COc2ccc(C(C)C(O)(c3cnc(C)cn3)C(F)(F)F)c(Cl)c2)c1
InChIInChI=1S/C24H22ClF3N2O4/c1-14-11-30-21(12-29-14)23(32,24(26,27)28)15(2)19-8-7-18(10-20(19)25)34-13-16-5-4-6-17(9-16)22(31)33-3/h4-12,15,32H,13H2,1-3H3
InChIKeySGTJIDMQKWMZID-UHFFFAOYSA-N
XLogP5.36
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.90
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 3-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoate (CID 46940636) is methyl 3-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 3-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 3-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoate is COC(=O)c1cccc(COc2ccc(C(C)C(O)(c3cnc(C)cn3)C(F)(F)F)c(Cl)c2)c1.
What is the InChIKey of methyl 3-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoate?
The InChIKey is SGTJIDMQKWMZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N2O4/c1-14-11-30-21(12-29-14)23(32,24(26,27)28)15(2)19-8-7-18(10-20(19)25)34-13-16-5-4-6-17(9-16)22(31)33-3/h4-12,15,32H,13H2,1-3H3.
What are the key properties of methyl 3-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoate?
methyl 3-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoate has a molecular weight of 494.90 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoate is sourced from PubChem (CID 46940636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).