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

C26H28F3N3O3 — CID 58071772

IUPAC2-[5-propan-2-yl-3-propyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCCCc1nn(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)c(C(C)C)c1CC(=O)O
InChIInChI=1S/C26H28F3N3O3/c1-4-5-22-21(14-23(33)34)24(16(2)3)32(31-22)15-17-6-12-20(13-7-17)30-25(35)18-8-10-19(11-9-18)26(27,28)29/h6-13,16H,4-5,14-15H2,1-3H3,(H,30,35)(H,33,34)
InChIKeyKHDHEATURUTPKY-UHFFFAOYSA-N
MW487.52 g/mol
LogP5.91
Rot. Bonds9

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

2-[5-propan-2-yl-3-propyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid (PubChem CID 58071772) has the molecular formula C26H28F3N3O3 and a molecular weight of 487.52 g/mol. Its IUPAC name is 2-[5-propan-2-yl-3-propyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-propan-2-yl-3-propyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
PubChem CID58071772
Molecular FormulaC26H28F3N3O3
Molecular Weight487.52 g/mol
Exact Mass487.21
IUPAC Name2-[5-propan-2-yl-3-propyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCCCc1nn(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)c(C(C)C)c1CC(=O)O
InChIInChI=1S/C26H28F3N3O3/c1-4-5-22-21(14-23(33)34)24(16(2)3)32(31-22)15-17-6-12-20(13-7-17)30-25(35)18-8-10-19(11-9-18)26(27,28)29/h6-13,16H,4-5,14-15H2,1-3H3,(H,30,35)(H,33,34)
InChIKeyKHDHEATURUTPKY-UHFFFAOYSA-N
XLogP5.91
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.52
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-propan-2-yl-3-propyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[5-propan-2-yl-3-propyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid (CID 58071772) is 2-[5-propan-2-yl-3-propyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-propan-2-yl-3-propyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-propan-2-yl-3-propyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid is CCCc1nn(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)c(C(C)C)c1CC(=O)O.
What is the InChIKey of 2-[5-propan-2-yl-3-propyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
The InChIKey is KHDHEATURUTPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O3/c1-4-5-22-21(14-23(33)34)24(16(2)3)32(31-22)15-17-6-12-20(13-7-17)30-25(35)18-8-10-19(11-9-18)26(27,28)29/h6-13,16H,4-5,14-15H2,1-3H3,(H,30,35)(H,33,34).
What are the key properties of 2-[5-propan-2-yl-3-propyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
2-[5-propan-2-yl-3-propyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid has a molecular weight of 487.52 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-propan-2-yl-3-propyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).