methyl 2-[3-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-5-(trifluoromethyl)anilino]-5-methylbenzoate

C33H37F3N2O2 — CID 155696971

IUPACmethyl 2-[3-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-5-(trifluoromethyl)anilino]-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1Nc1cc(Nc2ccc(C3(C)CC4CC(C)CC(C4)C3)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C33H37F3N2O2/c1-20-5-10-30(29(13-20)31(39)40-4)38-28-16-25(33(34,35)36)15-27(17-28)37-26-8-6-24(7-9-26)32(3)18-22-11-21(2)12-23(14-22)19-32/h5-10,13,15-17,21-23,37-38H,11-12,14,18-19H2,1-4H3
InChIKeyYSULXFHEUVDWJD-UHFFFAOYSA-N
MW550.67 g/mol
LogP9.39
Rot. Bonds6

About methyl 2-[3-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-5-(trifluoromethyl)anilino]-5-methylbenzoate

methyl 2-[3-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-5-(trifluoromethyl)anilino]-5-methylbenzoate (PubChem CID 155696971) has the molecular formula C33H37F3N2O2 and a molecular weight of 550.67 g/mol. Its IUPAC name is methyl 2-[3-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-5-(trifluoromethyl)anilino]-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[3-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-5-(trifluoromethyl)anilino]-5-methylbenzoate
PubChem CID155696971
Molecular FormulaC33H37F3N2O2
Molecular Weight550.67 g/mol
Exact Mass550.28
IUPAC Namemethyl 2-[3-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-5-(trifluoromethyl)anilino]-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1Nc1cc(Nc2ccc(C3(C)CC4CC(C)CC(C4)C3)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C33H37F3N2O2/c1-20-5-10-30(29(13-20)31(39)40-4)38-28-16-25(33(34,35)36)15-27(17-28)37-26-8-6-24(7-9-26)32(3)18-22-11-21(2)12-23(14-22)19-32/h5-10,13,15-17,21-23,37-38H,11-12,14,18-19H2,1-4H3
InChIKeyYSULXFHEUVDWJD-UHFFFAOYSA-N
XLogP9.39
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.67
LogP ≤ 59.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-5-(trifluoromethyl)anilino]-5-methylbenzoate?
The IUPAC name of methyl 2-[3-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-5-(trifluoromethyl)anilino]-5-methylbenzoate (CID 155696971) is methyl 2-[3-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-5-(trifluoromethyl)anilino]-5-methylbenzoate.
What is the SMILES notation for methyl 2-[3-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-5-(trifluoromethyl)anilino]-5-methylbenzoate?
The canonical SMILES for methyl 2-[3-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-5-(trifluoromethyl)anilino]-5-methylbenzoate is COC(=O)c1cc(C)ccc1Nc1cc(Nc2ccc(C3(C)CC4CC(C)CC(C4)C3)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[3-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-5-(trifluoromethyl)anilino]-5-methylbenzoate?
The InChIKey is YSULXFHEUVDWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N2O2/c1-20-5-10-30(29(13-20)31(39)40-4)38-28-16-25(33(34,35)36)15-27(17-28)37-26-8-6-24(7-9-26)32(3)18-22-11-21(2)12-23(14-22)19-32/h5-10,13,15-17,21-23,37-38H,11-12,14,18-19H2,1-4H3.
What are the key properties of methyl 2-[3-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-5-(trifluoromethyl)anilino]-5-methylbenzoate?
methyl 2-[3-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-5-(trifluoromethyl)anilino]-5-methylbenzoate has a molecular weight of 550.67 g/mol, XLogP of 9.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-5-(trifluoromethyl)anilino]-5-methylbenzoate is sourced from PubChem (CID 155696971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).