ethyl 3-[[4-[[4-(trifluoromethyl)phenyl]-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]methyl]benzoyl]amino]propanoate

C34H27F6N3O3 — CID 134304189

IUPACethyl 3-[[4-[[4-(trifluoromethyl)phenyl]-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]methyl]benzoyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1ccc(C(c2ccc(C(F)(F)F)cc2)n2ncc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1
InChIInChI=1S/C34H27F6N3O3/c1-2-46-30(44)17-18-41-32(45)24-5-3-22(4-6-24)31(23-9-14-28(15-10-23)34(38,39)40)43-29-16-11-25(19-26(29)20-42-43)21-7-12-27(13-8-21)33(35,36)37/h3-16,19-20,31H,2,17-18H2,1H3,(H,41,45)
InChIKeyAWBFPXQEEHRYPW-UHFFFAOYSA-N
MW639.60 g/mol
LogP8.06
Rot. Bonds9

About ethyl 3-[[4-[[4-(trifluoromethyl)phenyl]-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]methyl]benzoyl]amino]propanoate

ethyl 3-[[4-[[4-(trifluoromethyl)phenyl]-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]methyl]benzoyl]amino]propanoate (PubChem CID 134304189) has the molecular formula C34H27F6N3O3 and a molecular weight of 639.60 g/mol. Its IUPAC name is ethyl 3-[[4-[[4-(trifluoromethyl)phenyl]-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]methyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[4-[[4-(trifluoromethyl)phenyl]-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]methyl]benzoyl]amino]propanoate
PubChem CID134304189
Molecular FormulaC34H27F6N3O3
Molecular Weight639.60 g/mol
Exact Mass639.20
IUPAC Nameethyl 3-[[4-[[4-(trifluoromethyl)phenyl]-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]methyl]benzoyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1ccc(C(c2ccc(C(F)(F)F)cc2)n2ncc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1
InChIInChI=1S/C34H27F6N3O3/c1-2-46-30(44)17-18-41-32(45)24-5-3-22(4-6-24)31(23-9-14-28(15-10-23)34(38,39)40)43-29-16-11-25(19-26(29)20-42-43)21-7-12-27(13-8-21)33(35,36)37/h3-16,19-20,31H,2,17-18H2,1H3,(H,41,45)
InChIKeyAWBFPXQEEHRYPW-UHFFFAOYSA-N
XLogP8.06
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.60
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[[4-[[4-(trifluoromethyl)phenyl]-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]methyl]benzoyl]amino]propanoate with MolForge

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Related Compounds

ethyl 3-[[5-[[(1R)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrimidine-2-carbonyl]amino]propanoate
CID 67980817
ethyl 3-[[5-[[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrimidine-2-carbonyl]amino]propanoate
CID 67980658
methyl 3-[[4-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoate
CID 67343212
ethyl 5-[4-[4,4-difluoro-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]pentyl]phenyl]-5-oxopentanoate
CID 152794796
methyl 3-[[6-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butoxy]pyridine-3-carbonyl]amino]propanoate
CID 67980677
3-[[4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-6-methylindazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304119
octyl 3-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 91726390
methyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoate
CID 67153457
methyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]hexyl]benzoyl]amino]propanoate
CID 67153601
ethyl 7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
CID 171990149
3-[[4-[1-[5-(2,4-dichlorophenyl)indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304157
3-[[4-[3-methyl-1-[4-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid
CID 134304086

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[[4-(trifluoromethyl)phenyl]-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]methyl]benzoyl]amino]propanoate?
The IUPAC name of ethyl 3-[[4-[[4-(trifluoromethyl)phenyl]-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]methyl]benzoyl]amino]propanoate (CID 134304189) is ethyl 3-[[4-[[4-(trifluoromethyl)phenyl]-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]methyl]benzoyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[4-[[4-(trifluoromethyl)phenyl]-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]methyl]benzoyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[4-[[4-(trifluoromethyl)phenyl]-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]methyl]benzoyl]amino]propanoate is CCOC(=O)CCNC(=O)c1ccc(C(c2ccc(C(F)(F)F)cc2)n2ncc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1.
What is the InChIKey of ethyl 3-[[4-[[4-(trifluoromethyl)phenyl]-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]methyl]benzoyl]amino]propanoate?
The InChIKey is AWBFPXQEEHRYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27F6N3O3/c1-2-46-30(44)17-18-41-32(45)24-5-3-22(4-6-24)31(23-9-14-28(15-10-23)34(38,39)40)43-29-16-11-25(19-26(29)20-42-43)21-7-12-27(13-8-21)33(35,36)37/h3-16,19-20,31H,2,17-18H2,1H3,(H,41,45).
What are the key properties of ethyl 3-[[4-[[4-(trifluoromethyl)phenyl]-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]methyl]benzoyl]amino]propanoate?
ethyl 3-[[4-[[4-(trifluoromethyl)phenyl]-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]methyl]benzoyl]amino]propanoate has a molecular weight of 639.60 g/mol, XLogP of 8.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[[4-(trifluoromethyl)phenyl]-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]methyl]benzoyl]amino]propanoate is sourced from PubChem (CID 134304189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).