2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2,3-dimethylphenyl]acetic acid

C34H29F3N2O2 — CID 25226691

IUPAC2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2,3-dimethylphenyl]acetic acid
SMILESCc1c(CC(=O)O)ccc(NCc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1C
InChIInChI=1S/C34H29F3N2O2/c1-21-22(2)30(15-14-25(21)18-31(40)41)38-19-24-10-6-11-26(17-24)32-27(16-23-8-4-3-5-9-23)20-39-33-28(32)12-7-13-29(33)34(35,36)37/h3-15,17,20,38H,16,18-19H2,1-2H3,(H,40,41)
InChIKeyGCAJNTSVNKDATQ-UHFFFAOYSA-N
MW554.61 g/mol
LogP8.37
Rot. Bonds8

About 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2,3-dimethylphenyl]acetic acid

2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2,3-dimethylphenyl]acetic acid (PubChem CID 25226691) has the molecular formula C34H29F3N2O2 and a molecular weight of 554.61 g/mol. Its IUPAC name is 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2,3-dimethylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2,3-dimethylphenyl]acetic acid
PubChem CID25226691
Molecular FormulaC34H29F3N2O2
Molecular Weight554.61 g/mol
Exact Mass554.22
IUPAC Name2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2,3-dimethylphenyl]acetic acid
SMILESCc1c(CC(=O)O)ccc(NCc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1C
InChIInChI=1S/C34H29F3N2O2/c1-21-22(2)30(15-14-25(21)18-31(40)41)38-19-24-10-6-11-26(17-24)32-27(16-23-8-4-3-5-9-23)20-39-33-28(32)12-7-13-29(33)34(35,36)37/h3-15,17,20,38H,16,18-19H2,1-2H3,(H,40,41)
InChIKeyGCAJNTSVNKDATQ-UHFFFAOYSA-N
XLogP8.37
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.61
LogP ≤ 58.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2,3-dimethylphenyl]acetic acid?
The IUPAC name of 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2,3-dimethylphenyl]acetic acid (CID 25226691) is 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2,3-dimethylphenyl]acetic acid.
What is the SMILES notation for 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2,3-dimethylphenyl]acetic acid?
The canonical SMILES for 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2,3-dimethylphenyl]acetic acid is Cc1c(CC(=O)O)ccc(NCc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1C.
What is the InChIKey of 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2,3-dimethylphenyl]acetic acid?
The InChIKey is GCAJNTSVNKDATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F3N2O2/c1-21-22(2)30(15-14-25(21)18-31(40)41)38-19-24-10-6-11-26(17-24)32-27(16-23-8-4-3-5-9-23)20-39-33-28(32)12-7-13-29(33)34(35,36)37/h3-15,17,20,38H,16,18-19H2,1-2H3,(H,40,41).
What are the key properties of 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2,3-dimethylphenyl]acetic acid?
2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2,3-dimethylphenyl]acetic acid has a molecular weight of 554.61 g/mol, XLogP of 8.37, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2,3-dimethylphenyl]acetic acid is sourced from PubChem (CID 25226691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).