methyl 2-[[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]methyl-methylamino]acetate

C31H29F9N6O3 — CID 11505812

IUPACmethyl 2-[[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]methyl-methylamino]acetate
SMILESCOC(=O)CN(C)Cc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c1
InChIInChI=1S/C31H29F9N6O3/c1-44(17-27(47)49-4)14-18-5-8-26(48-3)25(11-18)24-7-6-21(29(32,33)34)12-20(24)16-46(28-41-43-45(2)42-28)15-19-9-22(30(35,36)37)13-23(10-19)31(38,39)40/h5-13H,14-17H2,1-4H3
InChIKeyMVZPUCFZKGMLOU-UHFFFAOYSA-N
MW704.59 g/mol
LogP6.75
Rot. Bonds11

About methyl 2-[[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]methyl-methylamino]acetate

methyl 2-[[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]methyl-methylamino]acetate (PubChem CID 11505812) has the molecular formula C31H29F9N6O3 and a molecular weight of 704.59 g/mol. Its IUPAC name is methyl 2-[[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]methyl-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]methyl-methylamino]acetate
PubChem CID11505812
Molecular FormulaC31H29F9N6O3
Molecular Weight704.59 g/mol
Exact Mass704.22
IUPAC Namemethyl 2-[[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]methyl-methylamino]acetate
SMILESCOC(=O)CN(C)Cc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c1
InChIInChI=1S/C31H29F9N6O3/c1-44(17-27(47)49-4)14-18-5-8-26(48-3)25(11-18)24-7-6-21(29(32,33)34)12-20(24)16-46(28-41-43-45(2)42-28)15-19-9-22(30(35,36)37)13-23(10-19)31(38,39)40/h5-13H,14-17H2,1-4H3
InChIKeyMVZPUCFZKGMLOU-UHFFFAOYSA-N
XLogP6.75
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.59
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]methyl-methylamino]acetate 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 methyl 2-[[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]methyl-methylamino]acetate?
The IUPAC name of methyl 2-[[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]methyl-methylamino]acetate (CID 11505812) is methyl 2-[[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]methyl-methylamino]acetate.
What is the SMILES notation for methyl 2-[[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]methyl-methylamino]acetate?
The canonical SMILES for methyl 2-[[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]methyl-methylamino]acetate is COC(=O)CN(C)Cc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c1.
What is the InChIKey of methyl 2-[[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]methyl-methylamino]acetate?
The InChIKey is MVZPUCFZKGMLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F9N6O3/c1-44(17-27(47)49-4)14-18-5-8-26(48-3)25(11-18)24-7-6-21(29(32,33)34)12-20(24)16-46(28-41-43-45(2)42-28)15-19-9-22(30(35,36)37)13-23(10-19)31(38,39)40/h5-13H,14-17H2,1-4H3.
What are the key properties of methyl 2-[[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]methyl-methylamino]acetate?
methyl 2-[[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]methyl-methylamino]acetate has a molecular weight of 704.59 g/mol, XLogP of 6.75, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]methyl-methylamino]acetate is sourced from PubChem (CID 11505812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).