2-[4-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]acetic acid

C26H26F3N3O3 — CID 68616317

IUPAC2-[4-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]acetic acid
SMILESCc1nn(CC(=O)O)c(C)c1-c1ccc(C(F)(F)F)cc1CN(Cc1ccccc1)C(=O)C1CC1
InChIInChI=1S/C26H26F3N3O3/c1-16-24(17(2)32(30-16)15-23(33)34)22-11-10-21(26(27,28)29)12-20(22)14-31(25(35)19-8-9-19)13-18-6-4-3-5-7-18/h3-7,10-12,19H,8-9,13-15H2,1-2H3,(H,33,34)
InChIKeyGEZIABSDYCXCIM-UHFFFAOYSA-N
MW485.51 g/mol
LogP5.21
Rot. Bonds8

About 2-[4-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]acetic acid

2-[4-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]acetic acid (PubChem CID 68616317) has the molecular formula C26H26F3N3O3 and a molecular weight of 485.51 g/mol. Its IUPAC name is 2-[4-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]acetic acid
PubChem CID68616317
Molecular FormulaC26H26F3N3O3
Molecular Weight485.51 g/mol
Exact Mass485.19
IUPAC Name2-[4-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]acetic acid
SMILESCc1nn(CC(=O)O)c(C)c1-c1ccc(C(F)(F)F)cc1CN(Cc1ccccc1)C(=O)C1CC1
InChIInChI=1S/C26H26F3N3O3/c1-16-24(17(2)32(30-16)15-23(33)34)22-11-10-21(26(27,28)29)12-20(22)14-31(25(35)19-8-9-19)13-18-6-4-3-5-7-18/h3-7,10-12,19H,8-9,13-15H2,1-2H3,(H,33,34)
InChIKeyGEZIABSDYCXCIM-UHFFFAOYSA-N
XLogP5.21
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.51
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]acetic acid (CID 68616317) is 2-[4-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]acetic acid is Cc1nn(CC(=O)O)c(C)c1-c1ccc(C(F)(F)F)cc1CN(Cc1ccccc1)C(=O)C1CC1.
What is the InChIKey of 2-[4-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]acetic acid?
The InChIKey is GEZIABSDYCXCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O3/c1-16-24(17(2)32(30-16)15-23(33)34)22-11-10-21(26(27,28)29)12-20(22)14-31(25(35)19-8-9-19)13-18-6-4-3-5-7-18/h3-7,10-12,19H,8-9,13-15H2,1-2H3,(H,33,34).
What are the key properties of 2-[4-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]acetic acid?
2-[4-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]acetic acid has a molecular weight of 485.51 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]acetic acid is sourced from PubChem (CID 68616317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).