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

C32H34ClF3N2O2 — CID 155697048

IUPACmethyl 2-[3-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-5-(trifluoromethyl)anilino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cc(Nc2ccc(C3(C)CC4CC(C)CC(C4)C3)cc2Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C32H34ClF3N2O2/c1-19-10-20-12-21(11-19)18-31(2,17-20)22-8-9-29(27(33)15-22)38-25-14-23(32(34,35)36)13-24(16-25)37-28-7-5-4-6-26(28)30(39)40-3/h4-9,13-16,19-21,37-38H,10-12,17-18H2,1-3H3
InChIKeyZIQMAXUXVSXNDZ-UHFFFAOYSA-N
MW571.08 g/mol
LogP9.74
Rot. Bonds6

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

methyl 2-[3-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-5-(trifluoromethyl)anilino]benzoate (PubChem CID 155697048) has the molecular formula C32H34ClF3N2O2 and a molecular weight of 571.08 g/mol. Its IUPAC name is methyl 2-[3-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-5-(trifluoromethyl)anilino]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-5-(trifluoromethyl)anilino]benzoate
PubChem CID155697048
Molecular FormulaC32H34ClF3N2O2
Molecular Weight571.08 g/mol
Exact Mass570.23
IUPAC Namemethyl 2-[3-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-5-(trifluoromethyl)anilino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cc(Nc2ccc(C3(C)CC4CC(C)CC(C4)C3)cc2Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C32H34ClF3N2O2/c1-19-10-20-12-21(11-19)18-31(2,17-20)22-8-9-29(27(33)15-22)38-25-14-23(32(34,35)36)13-24(16-25)37-28-7-5-4-6-26(28)30(39)40-3/h4-9,13-16,19-21,37-38H,10-12,17-18H2,1-3H3
InChIKeyZIQMAXUXVSXNDZ-UHFFFAOYSA-N
XLogP9.74
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.08
LogP ≤ 59.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[3-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-5-(trifluoromethyl)anilino]-5-methylbenzoate
CID 155696971
2-[3-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-5-(trifluoromethyl)anilino]-5-methylbenzoic acid
CID 155697207
2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-N-methylanilino]pyridine-3-carbaldehyde
CID 155697309
methyl 2-[4-[[2-bromo-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]anilino]benzoate
CID 155696969
4-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-1-N-(2-prop-1-en-2-ylcyclohexyl)benzene-1,4-diamine
CID 155697108
methyl 2-[3-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]anilino]pyridine-3-carboxylate
CID 155697433
6-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]-3-methoxypyridine-2-carboxylic acid
CID 155134642
methyl 5-amino-2-(2-chloroanilino)benzoate
CID 61305288
methyl 2-[[5-amino-6-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 19146267
2-[[4-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenoxy]benzoyl]amino]benzoic acid
CID 155697250
methyl 2-[3-[[4-(1-adamantyl)-2-chlorophenyl]carbamoyl]anilino]pyridine-3-carboxylate
CID 155133693
2-[4-[[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)phenyl]carbamoyl]anilino]benzoic acid
CID 155134808

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-5-(trifluoromethyl)anilino]benzoate?
The IUPAC name of methyl 2-[3-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-5-(trifluoromethyl)anilino]benzoate (CID 155697048) is methyl 2-[3-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-5-(trifluoromethyl)anilino]benzoate.
What is the SMILES notation for methyl 2-[3-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-5-(trifluoromethyl)anilino]benzoate?
The canonical SMILES for methyl 2-[3-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-5-(trifluoromethyl)anilino]benzoate is COC(=O)c1ccccc1Nc1cc(Nc2ccc(C3(C)CC4CC(C)CC(C4)C3)cc2Cl)cc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[3-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-5-(trifluoromethyl)anilino]benzoate?
The InChIKey is ZIQMAXUXVSXNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClF3N2O2/c1-19-10-20-12-21(11-19)18-31(2,17-20)22-8-9-29(27(33)15-22)38-25-14-23(32(34,35)36)13-24(16-25)37-28-7-5-4-6-26(28)30(39)40-3/h4-9,13-16,19-21,37-38H,10-12,17-18H2,1-3H3.
What are the key properties of methyl 2-[3-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-5-(trifluoromethyl)anilino]benzoate?
methyl 2-[3-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-5-(trifluoromethyl)anilino]benzoate has a molecular weight of 571.08 g/mol, XLogP of 9.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-5-(trifluoromethyl)anilino]benzoate is sourced from PubChem (CID 155697048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).