2-[3,5-diphenyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid

C32H24F3N3O3 — CID 53346039

IUPAC2-[3,5-diphenyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESO=C(O)Cc1c(-c2ccccc2)nn(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)c1-c1ccccc1
InChIInChI=1S/C32H24F3N3O3/c33-32(34,35)25-15-13-24(14-16-25)31(41)36-26-17-11-21(12-18-26)20-38-30(23-9-5-2-6-10-23)27(19-28(39)40)29(37-38)22-7-3-1-4-8-22/h1-18H,19-20H2,(H,36,41)(H,39,40)
InChIKeyMUZHEVDXUPYOHW-UHFFFAOYSA-N
MW555.56 g/mol
LogP7.16
Rot. Bonds8

About 2-[3,5-diphenyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid

2-[3,5-diphenyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid (PubChem CID 53346039) has the molecular formula C32H24F3N3O3 and a molecular weight of 555.56 g/mol. Its IUPAC name is 2-[3,5-diphenyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-diphenyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
PubChem CID53346039
Molecular FormulaC32H24F3N3O3
Molecular Weight555.56 g/mol
Exact Mass555.18
IUPAC Name2-[3,5-diphenyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESO=C(O)Cc1c(-c2ccccc2)nn(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)c1-c1ccccc1
InChIInChI=1S/C32H24F3N3O3/c33-32(34,35)25-15-13-24(14-16-25)31(41)36-26-17-11-21(12-18-26)20-38-30(23-9-5-2-6-10-23)27(19-28(39)40)29(37-38)22-7-3-1-4-8-22/h1-18H,19-20H2,(H,36,41)(H,39,40)
InChIKeyMUZHEVDXUPYOHW-UHFFFAOYSA-N
XLogP7.16
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.56
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-diphenyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3,5-diphenyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid (CID 53346039) is 2-[3,5-diphenyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3,5-diphenyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3,5-diphenyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid is O=C(O)Cc1c(-c2ccccc2)nn(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)c1-c1ccccc1.
What is the InChIKey of 2-[3,5-diphenyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
The InChIKey is MUZHEVDXUPYOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F3N3O3/c33-32(34,35)25-15-13-24(14-16-25)31(41)36-26-17-11-21(12-18-26)20-38-30(23-9-5-2-6-10-23)27(19-28(39)40)29(37-38)22-7-3-1-4-8-22/h1-18H,19-20H2,(H,36,41)(H,39,40).
What are the key properties of 2-[3,5-diphenyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
2-[3,5-diphenyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid has a molecular weight of 555.56 g/mol, XLogP of 7.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-diphenyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 53346039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).