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

C27H22F3N3O3 — CID 53346038

IUPAC2-[5-methyl-3-phenyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCc1c(CC(=O)O)c(-c2ccccc2)nn1Cc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H22F3N3O3/c1-17-23(15-24(34)35)25(19-5-3-2-4-6-19)32-33(17)16-18-7-13-22(14-8-18)31-26(36)20-9-11-21(12-10-20)27(28,29)30/h2-14H,15-16H2,1H3,(H,31,36)(H,34,35)
InChIKeyXBNUCMBVIAUVCG-UHFFFAOYSA-N
MW493.49 g/mol
LogP5.81
Rot. Bonds7

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

2-[5-methyl-3-phenyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid (PubChem CID 53346038) has the molecular formula C27H22F3N3O3 and a molecular weight of 493.49 g/mol. Its IUPAC name is 2-[5-methyl-3-phenyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-methyl-3-phenyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
PubChem CID53346038
Molecular FormulaC27H22F3N3O3
Molecular Weight493.49 g/mol
Exact Mass493.16
IUPAC Name2-[5-methyl-3-phenyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCc1c(CC(=O)O)c(-c2ccccc2)nn1Cc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H22F3N3O3/c1-17-23(15-24(34)35)25(19-5-3-2-4-6-19)32-33(17)16-18-7-13-22(14-8-18)31-26(36)20-9-11-21(12-10-20)27(28,29)30/h2-14H,15-16H2,1H3,(H,31,36)(H,34,35)
InChIKeyXBNUCMBVIAUVCG-UHFFFAOYSA-N
XLogP5.81
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.49
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-3-phenyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[5-methyl-3-phenyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid (CID 53346038) is 2-[5-methyl-3-phenyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-methyl-3-phenyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-methyl-3-phenyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid is Cc1c(CC(=O)O)c(-c2ccccc2)nn1Cc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[5-methyl-3-phenyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
The InChIKey is XBNUCMBVIAUVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O3/c1-17-23(15-24(34)35)25(19-5-3-2-4-6-19)32-33(17)16-18-7-13-22(14-8-18)31-26(36)20-9-11-21(12-10-20)27(28,29)30/h2-14H,15-16H2,1H3,(H,31,36)(H,34,35).
What are the key properties of 2-[5-methyl-3-phenyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
2-[5-methyl-3-phenyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid has a molecular weight of 493.49 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-3-phenyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 53346038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).