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

C32H35F3N2O2 — CID 155697207

IUPAC2-[3-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-5-(trifluoromethyl)anilino]-5-methylbenzoic acid
SMILESCc1ccc(Nc2cc(Nc3ccc(C4(C)CC5CC(C)CC(C5)C4)cc3)cc(C(F)(F)F)c2)c(C(=O)O)c1
InChIInChI=1S/C32H35F3N2O2/c1-19-4-9-29(28(12-19)30(38)39)37-27-15-24(32(33,34)35)14-26(16-27)36-25-7-5-23(6-8-25)31(3)17-21-10-20(2)11-22(13-21)18-31/h4-9,12,14-16,20-22,36-37H,10-11,13,17-18H2,1-3H3,(H,38,39)
InChIKeyPBDBNNRATPCTEG-UHFFFAOYSA-N
MW536.64 g/mol
LogP9.30
Rot. Bonds6

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

2-[3-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-5-(trifluoromethyl)anilino]-5-methylbenzoic acid (PubChem CID 155697207) has the molecular formula C32H35F3N2O2 and a molecular weight of 536.64 g/mol. Its IUPAC name is 2-[3-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-5-(trifluoromethyl)anilino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[3-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-5-(trifluoromethyl)anilino]-5-methylbenzoic acid
PubChem CID155697207
Molecular FormulaC32H35F3N2O2
Molecular Weight536.64 g/mol
Exact Mass536.27
IUPAC Name2-[3-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-5-(trifluoromethyl)anilino]-5-methylbenzoic acid
SMILESCc1ccc(Nc2cc(Nc3ccc(C4(C)CC5CC(C)CC(C5)C4)cc3)cc(C(F)(F)F)c2)c(C(=O)O)c1
InChIInChI=1S/C32H35F3N2O2/c1-19-4-9-29(28(12-19)30(38)39)37-27-15-24(32(33,34)35)14-26(16-27)36-25-7-5-23(6-8-25)31(3)17-21-10-20(2)11-22(13-21)18-31/h4-9,12,14-16,20-22,36-37H,10-11,13,17-18H2,1-3H3,(H,38,39)
InChIKeyPBDBNNRATPCTEG-UHFFFAOYSA-N
XLogP9.30
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.64
LogP ≤ 59.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-5-(trifluoromethyl)anilino]-5-methylbenzoic acid?
The IUPAC name of 2-[3-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-5-(trifluoromethyl)anilino]-5-methylbenzoic acid (CID 155697207) is 2-[3-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-5-(trifluoromethyl)anilino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[3-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-5-(trifluoromethyl)anilino]-5-methylbenzoic acid?
The canonical SMILES for 2-[3-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-5-(trifluoromethyl)anilino]-5-methylbenzoic acid is Cc1ccc(Nc2cc(Nc3ccc(C4(C)CC5CC(C)CC(C5)C4)cc3)cc(C(F)(F)F)c2)c(C(=O)O)c1.
What is the InChIKey of 2-[3-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-5-(trifluoromethyl)anilino]-5-methylbenzoic acid?
The InChIKey is PBDBNNRATPCTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N2O2/c1-19-4-9-29(28(12-19)30(38)39)37-27-15-24(32(33,34)35)14-26(16-27)36-25-7-5-23(6-8-25)31(3)17-21-10-20(2)11-22(13-21)18-31/h4-9,12,14-16,20-22,36-37H,10-11,13,17-18H2,1-3H3,(H,38,39).
What are the key properties of 2-[3-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-5-(trifluoromethyl)anilino]-5-methylbenzoic acid?
2-[3-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-5-(trifluoromethyl)anilino]-5-methylbenzoic acid has a molecular weight of 536.64 g/mol, XLogP of 9.30, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-5-(trifluoromethyl)anilino]-5-methylbenzoic acid is sourced from PubChem (CID 155697207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).