methyl 4-methyl-2-[3-[[4-(trifluoromethoxy)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate

C28H27F6NO3 — CID 76587698

IUPACmethyl 4-methyl-2-[3-[[4-(trifluoromethoxy)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate
SMILESCOC(=O)C(CC(C)C)c1cc(NCc2ccc(OC(F)(F)F)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C28H27F6NO3/c1-17(2)12-25(26(36)37-3)21-13-20(19-6-8-22(9-7-19)27(29,30)31)14-23(15-21)35-16-18-4-10-24(11-5-18)38-28(32,33)34/h4-11,13-15,17,25,35H,12,16H2,1-3H3
InChIKeyOJAKGJLUESYYIR-UHFFFAOYSA-N
MW539.52 g/mol
LogP8.19
Rot. Bonds9

About methyl 4-methyl-2-[3-[[4-(trifluoromethoxy)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate

methyl 4-methyl-2-[3-[[4-(trifluoromethoxy)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate (PubChem CID 76587698) has the molecular formula C28H27F6NO3 and a molecular weight of 539.52 g/mol. Its IUPAC name is methyl 4-methyl-2-[3-[[4-(trifluoromethoxy)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[3-[[4-(trifluoromethoxy)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate
PubChem CID76587698
Molecular FormulaC28H27F6NO3
Molecular Weight539.52 g/mol
Exact Mass539.19
IUPAC Namemethyl 4-methyl-2-[3-[[4-(trifluoromethoxy)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate
SMILESCOC(=O)C(CC(C)C)c1cc(NCc2ccc(OC(F)(F)F)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C28H27F6NO3/c1-17(2)12-25(26(36)37-3)21-13-20(19-6-8-22(9-7-19)27(29,30)31)14-23(15-21)35-16-18-4-10-24(11-5-18)38-28(32,33)34/h4-11,13-15,17,25,35H,12,16H2,1-3H3
InChIKeyOJAKGJLUESYYIR-UHFFFAOYSA-N
XLogP8.19
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.52
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-methyl-2-[3-[[4-(trifluoromethoxy)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate 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 4-methyl-2-[3-[[4-(trifluoromethoxy)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate?
The IUPAC name of methyl 4-methyl-2-[3-[[4-(trifluoromethoxy)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate (CID 76587698) is methyl 4-methyl-2-[3-[[4-(trifluoromethoxy)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate.
What is the SMILES notation for methyl 4-methyl-2-[3-[[4-(trifluoromethoxy)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate?
The canonical SMILES for methyl 4-methyl-2-[3-[[4-(trifluoromethoxy)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate is COC(=O)C(CC(C)C)c1cc(NCc2ccc(OC(F)(F)F)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of methyl 4-methyl-2-[3-[[4-(trifluoromethoxy)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate?
The InChIKey is OJAKGJLUESYYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F6NO3/c1-17(2)12-25(26(36)37-3)21-13-20(19-6-8-22(9-7-19)27(29,30)31)14-23(15-21)35-16-18-4-10-24(11-5-18)38-28(32,33)34/h4-11,13-15,17,25,35H,12,16H2,1-3H3.
What are the key properties of methyl 4-methyl-2-[3-[[4-(trifluoromethoxy)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate?
methyl 4-methyl-2-[3-[[4-(trifluoromethoxy)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate has a molecular weight of 539.52 g/mol, XLogP of 8.19, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[3-[[4-(trifluoromethoxy)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate is sourced from PubChem (CID 76587698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).