methyl 3-[4-[[4-[[5-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]phenyl]methylamino]phenyl]propanoate

C36H34F3N3O2 — CID 23157687

IUPACmethyl 3-[4-[[4-[[5-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]phenyl]methylamino]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(NCc2ccc(Cn3nc(-c4ccc(C(F)(F)F)cc4)cc3CCc3ccccc3)cc2)cc1
InChIInChI=1S/C36H34F3N3O2/c1-44-35(43)22-14-27-11-19-32(20-12-27)40-24-28-7-9-29(10-8-28)25-42-33(21-13-26-5-3-2-4-6-26)23-34(41-42)30-15-17-31(18-16-30)36(37,38)39/h2-12,15-20,23,40H,13-14,21-22,24-25H2,1H3
InChIKeyOGNOPOYXQVCZES-UHFFFAOYSA-N
MW597.68 g/mol
LogP8.12
Rot. Bonds12

About methyl 3-[4-[[4-[[5-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]phenyl]methylamino]phenyl]propanoate

methyl 3-[4-[[4-[[5-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]phenyl]methylamino]phenyl]propanoate (PubChem CID 23157687) has the molecular formula C36H34F3N3O2 and a molecular weight of 597.68 g/mol. Its IUPAC name is methyl 3-[4-[[4-[[5-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]phenyl]methylamino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[4-[[5-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]phenyl]methylamino]phenyl]propanoate
PubChem CID23157687
Molecular FormulaC36H34F3N3O2
Molecular Weight597.68 g/mol
Exact Mass597.26
IUPAC Namemethyl 3-[4-[[4-[[5-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]phenyl]methylamino]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(NCc2ccc(Cn3nc(-c4ccc(C(F)(F)F)cc4)cc3CCc3ccccc3)cc2)cc1
InChIInChI=1S/C36H34F3N3O2/c1-44-35(43)22-14-27-11-19-32(20-12-27)40-24-28-7-9-29(10-8-28)25-42-33(21-13-26-5-3-2-4-6-26)23-34(41-42)30-15-17-31(18-16-30)36(37,38)39/h2-12,15-20,23,40H,13-14,21-22,24-25H2,1H3
InChIKeyOGNOPOYXQVCZES-UHFFFAOYSA-N
XLogP8.12
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.68
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[4-[[4-[[5-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]phenyl]methylamino]phenyl]propanoate with MolForge

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

Launch Full Analysis

Related Compounds

3-[4-[[4-[(3,5-diphenylpyrazol-1-yl)methyl]phenyl]methylamino]phenyl]propanoic acid
CID 23157594
2-[4-[[[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]phenoxy]-2-methylpropanoic acid
CID 58907019
methyl 3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoate
CID 91113479
2-[4-[[[1-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 58906979
methyl 3-[4-(4-phenylphenyl)phenyl]propanoate
CID 69206363
[4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]anilino]methyl]phenyl]methyl acetate
CID 150855777
[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]acetate
CID 36734127
N-[2-methyl-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]benzamide
CID 175986266
4-[[4-(3-methoxy-3-oxopropyl)anilino]methyl]-1-methylpyrazole-3-carboxylic acid
CID 167914498
methyl 3-[1-(benzenesulfonyl)-5-[4-(trifluoromethyl)phenyl]indol-2-yl]propanoate
CID 68677015
acetylene;methoxymethane;methyl 3-phenylpropanoate
CID 142087261
5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid
CID 162444700

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[4-[[5-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]phenyl]methylamino]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[[4-[[5-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]phenyl]methylamino]phenyl]propanoate (CID 23157687) is methyl 3-[4-[[4-[[5-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]phenyl]methylamino]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[[4-[[5-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]phenyl]methylamino]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[[4-[[5-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]phenyl]methylamino]phenyl]propanoate is COC(=O)CCc1ccc(NCc2ccc(Cn3nc(-c4ccc(C(F)(F)F)cc4)cc3CCc3ccccc3)cc2)cc1.
What is the InChIKey of methyl 3-[4-[[4-[[5-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]phenyl]methylamino]phenyl]propanoate?
The InChIKey is OGNOPOYXQVCZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F3N3O2/c1-44-35(43)22-14-27-11-19-32(20-12-27)40-24-28-7-9-29(10-8-28)25-42-33(21-13-26-5-3-2-4-6-26)23-34(41-42)30-15-17-31(18-16-30)36(37,38)39/h2-12,15-20,23,40H,13-14,21-22,24-25H2,1H3.
What are the key properties of methyl 3-[4-[[4-[[5-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]phenyl]methylamino]phenyl]propanoate?
methyl 3-[4-[[4-[[5-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]phenyl]methylamino]phenyl]propanoate has a molecular weight of 597.68 g/mol, XLogP of 8.12, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[4-[[5-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]phenyl]methylamino]phenyl]propanoate is sourced from PubChem (CID 23157687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).