2-methylpropyl 4-[[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]benzoate

C26H22F3N3O3S — CID 18832603

IUPAC2-methylpropyl 4-[[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]benzoate
SMILESCC(C)COC(=O)c1ccc(NC(=O)c2ccc(-n3nc(C(F)(F)F)cc3-c3cccs3)cc2)cc1
InChIInChI=1S/C26H22F3N3O3S/c1-16(2)15-35-25(34)18-5-9-19(10-6-18)30-24(33)17-7-11-20(12-8-17)32-21(22-4-3-13-36-22)14-23(31-32)26(27,28)29/h3-14,16H,15H2,1-2H3,(H,30,33)
InChIKeySMONXTJDWRFPFU-UHFFFAOYSA-N
MW513.54 g/mol
LogP6.68
Rot. Bonds7

About 2-methylpropyl 4-[[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]benzoate

2-methylpropyl 4-[[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]benzoate (PubChem CID 18832603) has the molecular formula C26H22F3N3O3S and a molecular weight of 513.54 g/mol. Its IUPAC name is 2-methylpropyl 4-[[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]benzoate
PubChem CID18832603
Molecular FormulaC26H22F3N3O3S
Molecular Weight513.54 g/mol
Exact Mass513.13
IUPAC Name2-methylpropyl 4-[[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]benzoate
SMILESCC(C)COC(=O)c1ccc(NC(=O)c2ccc(-n3nc(C(F)(F)F)cc3-c3cccs3)cc2)cc1
InChIInChI=1S/C26H22F3N3O3S/c1-16(2)15-35-25(34)18-5-9-19(10-6-18)30-24(33)17-7-11-20(12-8-17)32-21(22-4-3-13-36-22)14-23(31-32)26(27,28)29/h3-14,16H,15H2,1-2H3,(H,30,33)
InChIKeySMONXTJDWRFPFU-UHFFFAOYSA-N
XLogP6.68
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.54
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]benzoate?
The IUPAC name of 2-methylpropyl 4-[[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]benzoate (CID 18832603) is 2-methylpropyl 4-[[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]benzoate?
The canonical SMILES for 2-methylpropyl 4-[[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]benzoate is CC(C)COC(=O)c1ccc(NC(=O)c2ccc(-n3nc(C(F)(F)F)cc3-c3cccs3)cc2)cc1.
What is the InChIKey of 2-methylpropyl 4-[[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]benzoate?
The InChIKey is SMONXTJDWRFPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O3S/c1-16(2)15-35-25(34)18-5-9-19(10-6-18)30-24(33)17-7-11-20(12-8-17)32-21(22-4-3-13-36-22)14-23(31-32)26(27,28)29/h3-14,16H,15H2,1-2H3,(H,30,33).
What are the key properties of 2-methylpropyl 4-[[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]benzoate?
2-methylpropyl 4-[[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]benzoate has a molecular weight of 513.54 g/mol, XLogP of 6.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]benzoate is sourced from PubChem (CID 18832603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).