(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[4-ethenyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-N-methyl-3-phenylpropanamide

C26H25F3N4O4 — CID 71597209

IUPAC(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[4-ethenyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESC=Cc1c(C(F)(F)F)nn(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)c2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C26H25F3N4O4/c1-4-19-16(2)33(31-24(19)26(27,28)29)14-23(34)30-20(12-17-8-6-5-7-9-17)25(35)32(3)18-10-11-21-22(13-18)37-15-36-21/h4-11,13,20H,1,12,14-15H2,2-3H3,(H,30,34)/t20-/m0/s1
InChIKeyZCIXRJQZTWKMCP-FQEVSTJZSA-N
MW514.50 g/mol
LogP3.97
Rot. Bonds8

About (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[4-ethenyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-N-methyl-3-phenylpropanamide

(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[4-ethenyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 71597209) has the molecular formula C26H25F3N4O4 and a molecular weight of 514.50 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[4-ethenyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[4-ethenyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID71597209
Molecular FormulaC26H25F3N4O4
Molecular Weight514.50 g/mol
Exact Mass514.18
IUPAC Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[4-ethenyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESC=Cc1c(C(F)(F)F)nn(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)c2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C26H25F3N4O4/c1-4-19-16(2)33(31-24(19)26(27,28)29)14-23(34)30-20(12-17-8-6-5-7-9-17)25(35)32(3)18-10-11-21-22(13-18)37-15-36-21/h4-11,13,20H,1,12,14-15H2,2-3H3,(H,30,34)/t20-/m0/s1
InChIKeyZCIXRJQZTWKMCP-FQEVSTJZSA-N
XLogP3.97
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[4-ethenyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-N-methyl-3-phenylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[4-ethenyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[4-ethenyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-N-methyl-3-phenylpropanamide (CID 71597209) is (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[4-ethenyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[4-ethenyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[4-ethenyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-N-methyl-3-phenylpropanamide is C=Cc1c(C(F)(F)F)nn(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)c2ccc3c(c2)OCO3)c1C.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[4-ethenyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is ZCIXRJQZTWKMCP-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H25F3N4O4/c1-4-19-16(2)33(31-24(19)26(27,28)29)14-23(34)30-20(12-17-8-6-5-7-9-17)25(35)32(3)18-10-11-21-22(13-18)37-15-36-21/h4-11,13,20H,1,12,14-15H2,2-3H3,(H,30,34)/t20-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[4-ethenyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-N-methyl-3-phenylpropanamide?
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[4-ethenyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 514.50 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[4-ethenyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 71597209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).