2-[2-methyl-4-[(2S)-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenoxy]acetic acid

C23H23F3N2O4 — CID 10456309

IUPAC2-[2-methyl-4-[(2S)-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenoxy]acetic acid
SMILESCc1cc(OC[C@@H](C)c2cn(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIInChI=1S/C23H23F3N2O4/c1-14-10-19(8-9-21(14)32-13-22(29)30)31-12-15(2)20-11-28(27-16(20)3)18-6-4-17(5-7-18)23(24,25)26/h4-11,15H,12-13H2,1-3H3,(H,29,30)/t15-/m1/s1
InChIKeyMIZLNQUPOXJKHP-OAHLLOKOSA-N
MW448.44 g/mol
LogP5.15
Rot. Bonds8

About 2-[2-methyl-4-[(2S)-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenoxy]acetic acid

2-[2-methyl-4-[(2S)-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenoxy]acetic acid (PubChem CID 10456309) has the molecular formula C23H23F3N2O4 and a molecular weight of 448.44 g/mol. Its IUPAC name is 2-[2-methyl-4-[(2S)-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[(2S)-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenoxy]acetic acid
PubChem CID10456309
Molecular FormulaC23H23F3N2O4
Molecular Weight448.44 g/mol
Exact Mass448.16
IUPAC Name2-[2-methyl-4-[(2S)-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenoxy]acetic acid
SMILESCc1cc(OC[C@@H](C)c2cn(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIInChI=1S/C23H23F3N2O4/c1-14-10-19(8-9-21(14)32-13-22(29)30)31-12-15(2)20-11-28(27-16(20)3)18-6-4-17(5-7-18)23(24,25)26/h4-11,15H,12-13H2,1-3H3,(H,29,30)/t15-/m1/s1
InChIKeyMIZLNQUPOXJKHP-OAHLLOKOSA-N
XLogP5.15
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.44
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[(2S)-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[(2S)-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenoxy]acetic acid (CID 10456309) is 2-[2-methyl-4-[(2S)-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[(2S)-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[(2S)-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenoxy]acetic acid is Cc1cc(OC[C@@H](C)c2cn(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[(2S)-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenoxy]acetic acid?
The InChIKey is MIZLNQUPOXJKHP-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H23F3N2O4/c1-14-10-19(8-9-21(14)32-13-22(29)30)31-12-15(2)20-11-28(27-16(20)3)18-6-4-17(5-7-18)23(24,25)26/h4-11,15H,12-13H2,1-3H3,(H,29,30)/t15-/m1/s1.
What are the key properties of 2-[2-methyl-4-[(2S)-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenoxy]acetic acid?
2-[2-methyl-4-[(2S)-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenoxy]acetic acid has a molecular weight of 448.44 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[(2S)-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenoxy]acetic acid is sourced from PubChem (CID 10456309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).