3-methyl-N-[4-[4-[N-(3-methylphenyl)-4-(2,2,2-trifluoroethoxy)anilino]phenyl]phenyl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]aniline

C42H34F6N2O2 — CID 15333415

IUPAC3-methyl-N-[4-[4-[N-(3-methylphenyl)-4-(2,2,2-trifluoroethoxy)anilino]phenyl]phenyl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]aniline
SMILESCc1cccc(N(c2ccc(OCC(F)(F)F)cc2)c2ccc(-c3ccc(N(c4ccc(OCC(F)(F)F)cc4)c4cccc(C)c4)cc3)cc2)c1
InChIInChI=1S/C42H34F6N2O2/c1-29-5-3-7-37(25-29)49(35-17-21-39(22-18-35)51-27-41(43,44)45)33-13-9-31(10-14-33)32-11-15-34(16-12-32)50(38-8-4-6-30(2)26-38)36-19-23-40(24-20-36)52-28-42(46,47)48/h3-26H,27-28H2,1-2H3
InChIKeyIKTXQDFPMGDQFR-UHFFFAOYSA-N
MW712.73 g/mol
LogP12.79
Rot. Bonds11

About 3-methyl-N-[4-[4-[N-(3-methylphenyl)-4-(2,2,2-trifluoroethoxy)anilino]phenyl]phenyl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]aniline

3-methyl-N-[4-[4-[N-(3-methylphenyl)-4-(2,2,2-trifluoroethoxy)anilino]phenyl]phenyl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]aniline (PubChem CID 15333415) has the molecular formula C42H34F6N2O2 and a molecular weight of 712.73 g/mol. Its IUPAC name is 3-methyl-N-[4-[4-[N-(3-methylphenyl)-4-(2,2,2-trifluoroethoxy)anilino]phenyl]phenyl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]aniline.

Molecular Properties

Compound Name3-methyl-N-[4-[4-[N-(3-methylphenyl)-4-(2,2,2-trifluoroethoxy)anilino]phenyl]phenyl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]aniline
PubChem CID15333415
Molecular FormulaC42H34F6N2O2
Molecular Weight712.73 g/mol
Exact Mass712.25
IUPAC Name3-methyl-N-[4-[4-[N-(3-methylphenyl)-4-(2,2,2-trifluoroethoxy)anilino]phenyl]phenyl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]aniline
SMILESCc1cccc(N(c2ccc(OCC(F)(F)F)cc2)c2ccc(-c3ccc(N(c4ccc(OCC(F)(F)F)cc4)c4cccc(C)c4)cc3)cc2)c1
InChIInChI=1S/C42H34F6N2O2/c1-29-5-3-7-37(25-29)49(35-17-21-39(22-18-35)51-27-41(43,44)45)33-13-9-31(10-14-33)32-11-15-34(16-12-32)50(38-8-4-6-30(2)26-38)36-19-23-40(24-20-36)52-28-42(46,47)48/h3-26H,27-28H2,1-2H3
InChIKeyIKTXQDFPMGDQFR-UHFFFAOYSA-N
XLogP12.79
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.73
LogP ≤ 512.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[4-[N-(3-methylphenyl)-4-(2,2,2-trifluoroethoxy)anilino]phenyl]phenyl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]aniline?
The IUPAC name of 3-methyl-N-[4-[4-[N-(3-methylphenyl)-4-(2,2,2-trifluoroethoxy)anilino]phenyl]phenyl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]aniline (CID 15333415) is 3-methyl-N-[4-[4-[N-(3-methylphenyl)-4-(2,2,2-trifluoroethoxy)anilino]phenyl]phenyl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]aniline.
What is the SMILES notation for 3-methyl-N-[4-[4-[N-(3-methylphenyl)-4-(2,2,2-trifluoroethoxy)anilino]phenyl]phenyl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]aniline?
The canonical SMILES for 3-methyl-N-[4-[4-[N-(3-methylphenyl)-4-(2,2,2-trifluoroethoxy)anilino]phenyl]phenyl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]aniline is Cc1cccc(N(c2ccc(OCC(F)(F)F)cc2)c2ccc(-c3ccc(N(c4ccc(OCC(F)(F)F)cc4)c4cccc(C)c4)cc3)cc2)c1.
What is the InChIKey of 3-methyl-N-[4-[4-[N-(3-methylphenyl)-4-(2,2,2-trifluoroethoxy)anilino]phenyl]phenyl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]aniline?
The InChIKey is IKTXQDFPMGDQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34F6N2O2/c1-29-5-3-7-37(25-29)49(35-17-21-39(22-18-35)51-27-41(43,44)45)33-13-9-31(10-14-33)32-11-15-34(16-12-32)50(38-8-4-6-30(2)26-38)36-19-23-40(24-20-36)52-28-42(46,47)48/h3-26H,27-28H2,1-2H3.
What are the key properties of 3-methyl-N-[4-[4-[N-(3-methylphenyl)-4-(2,2,2-trifluoroethoxy)anilino]phenyl]phenyl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]aniline?
3-methyl-N-[4-[4-[N-(3-methylphenyl)-4-(2,2,2-trifluoroethoxy)anilino]phenyl]phenyl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]aniline has a molecular weight of 712.73 g/mol, XLogP of 12.79, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[4-[N-(3-methylphenyl)-4-(2,2,2-trifluoroethoxy)anilino]phenyl]phenyl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]aniline is sourced from PubChem (CID 15333415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).