(2R)-2-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenoxy]propanoic acid

C20H16ClF3N2O4 — CID 57458210

IUPAC(2R)-2-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenoxy]propanoic acid
SMILESC[C@@H](Oc1ccc(OCc2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1)C(=O)O
InChIInChI=1S/C20H16ClF3N2O4/c1-12(19(27)28)30-15-8-6-14(7-9-15)29-11-13-10-18(20(22,23)24)25-26(13)17-5-3-2-4-16(17)21/h2-10,12H,11H2,1H3,(H,27,28)/t12-/m1/s1
InChIKeyFHFPDNKHKCVZJU-GFCCVEGCSA-N
MW440.81 g/mol
LogP4.98
Rot. Bonds7

About (2R)-2-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenoxy]propanoic acid

(2R)-2-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenoxy]propanoic acid (PubChem CID 57458210) has the molecular formula C20H16ClF3N2O4 and a molecular weight of 440.81 g/mol. Its IUPAC name is (2R)-2-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenoxy]propanoic acid
PubChem CID57458210
Molecular FormulaC20H16ClF3N2O4
Molecular Weight440.81 g/mol
Exact Mass440.08
IUPAC Name(2R)-2-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenoxy]propanoic acid
SMILESC[C@@H](Oc1ccc(OCc2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1)C(=O)O
InChIInChI=1S/C20H16ClF3N2O4/c1-12(19(27)28)30-15-8-6-14(7-9-15)29-11-13-10-18(20(22,23)24)25-26(13)17-5-3-2-4-16(17)21/h2-10,12H,11H2,1H3,(H,27,28)/t12-/m1/s1
InChIKeyFHFPDNKHKCVZJU-GFCCVEGCSA-N
XLogP4.98
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.81
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenoxy]propanoic acid?
The IUPAC name of (2R)-2-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenoxy]propanoic acid (CID 57458210) is (2R)-2-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenoxy]propanoic acid is C[C@@H](Oc1ccc(OCc2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenoxy]propanoic acid?
The InChIKey is FHFPDNKHKCVZJU-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H16ClF3N2O4/c1-12(19(27)28)30-15-8-6-14(7-9-15)29-11-13-10-18(20(22,23)24)25-26(13)17-5-3-2-4-16(17)21/h2-10,12H,11H2,1H3,(H,27,28)/t12-/m1/s1.
What are the key properties of (2R)-2-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenoxy]propanoic acid?
(2R)-2-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenoxy]propanoic acid has a molecular weight of 440.81 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenoxy]propanoic acid is sourced from PubChem (CID 57458210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).