4-[(2R)-4-[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazol-4-yl]-4-oxobutan-2-yl]benzoic acid

C23H19F5N2O4 — CID 167633321

IUPAC4-[(2R)-4-[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazol-4-yl]-4-oxobutan-2-yl]benzoic acid
SMILESC[C@H](CC(=O)c1c(C(F)F)nn(C)c1Oc1cccc(C(F)(F)F)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H19F5N2O4/c1-12(13-6-8-14(9-7-13)22(32)33)10-17(31)18-19(20(24)25)29-30(2)21(18)34-16-5-3-4-15(11-16)23(26,27)28/h3-9,11-12,20H,10H2,1-2H3,(H,32,33)/t12-/m1/s1
InChIKeyOCPXBWXLVXNARY-GFCCVEGCSA-N
MW482.41 g/mol
LogP6.24
Rot. Bonds8

About 4-[(2R)-4-[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazol-4-yl]-4-oxobutan-2-yl]benzoic acid

4-[(2R)-4-[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazol-4-yl]-4-oxobutan-2-yl]benzoic acid (PubChem CID 167633321) has the molecular formula C23H19F5N2O4 and a molecular weight of 482.41 g/mol. Its IUPAC name is 4-[(2R)-4-[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazol-4-yl]-4-oxobutan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2R)-4-[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazol-4-yl]-4-oxobutan-2-yl]benzoic acid
PubChem CID167633321
Molecular FormulaC23H19F5N2O4
Molecular Weight482.41 g/mol
Exact Mass482.13
IUPAC Name4-[(2R)-4-[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazol-4-yl]-4-oxobutan-2-yl]benzoic acid
SMILESC[C@H](CC(=O)c1c(C(F)F)nn(C)c1Oc1cccc(C(F)(F)F)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H19F5N2O4/c1-12(13-6-8-14(9-7-13)22(32)33)10-17(31)18-19(20(24)25)29-30(2)21(18)34-16-5-3-4-15(11-16)23(26,27)28/h3-9,11-12,20H,10H2,1-2H3,(H,32,33)/t12-/m1/s1
InChIKeyOCPXBWXLVXNARY-GFCCVEGCSA-N
XLogP6.24
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.41
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-4-[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazol-4-yl]-4-oxobutan-2-yl]benzoic acid?
The IUPAC name of 4-[(2R)-4-[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazol-4-yl]-4-oxobutan-2-yl]benzoic acid (CID 167633321) is 4-[(2R)-4-[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazol-4-yl]-4-oxobutan-2-yl]benzoic acid.
What is the SMILES notation for 4-[(2R)-4-[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazol-4-yl]-4-oxobutan-2-yl]benzoic acid?
The canonical SMILES for 4-[(2R)-4-[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazol-4-yl]-4-oxobutan-2-yl]benzoic acid is C[C@H](CC(=O)c1c(C(F)F)nn(C)c1Oc1cccc(C(F)(F)F)c1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2R)-4-[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazol-4-yl]-4-oxobutan-2-yl]benzoic acid?
The InChIKey is OCPXBWXLVXNARY-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H19F5N2O4/c1-12(13-6-8-14(9-7-13)22(32)33)10-17(31)18-19(20(24)25)29-30(2)21(18)34-16-5-3-4-15(11-16)23(26,27)28/h3-9,11-12,20H,10H2,1-2H3,(H,32,33)/t12-/m1/s1.
What are the key properties of 4-[(2R)-4-[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazol-4-yl]-4-oxobutan-2-yl]benzoic acid?
4-[(2R)-4-[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazol-4-yl]-4-oxobutan-2-yl]benzoic acid has a molecular weight of 482.41 g/mol, XLogP of 6.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-4-[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazol-4-yl]-4-oxobutan-2-yl]benzoic acid is sourced from PubChem (CID 167633321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).