2-[4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid

C31H23F3N2O2 — CID 23648468

IUPAC2-[4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CNc2cccc(-c3c(-c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C31H23F3N2O2/c32-31(33,34)27-11-5-10-25-29(26(19-36-30(25)27)22-6-2-1-3-7-22)23-8-4-9-24(17-23)35-18-21-14-12-20(13-15-21)16-28(37)38/h1-15,17,19,35H,16,18H2,(H,37,38)
InChIKeyFWTLKBYOKWCAEO-UHFFFAOYSA-N
MW512.53 g/mol
LogP7.83
Rot. Bonds7

About 2-[4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid

2-[4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid (PubChem CID 23648468) has the molecular formula C31H23F3N2O2 and a molecular weight of 512.53 g/mol. Its IUPAC name is 2-[4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid
PubChem CID23648468
Molecular FormulaC31H23F3N2O2
Molecular Weight512.53 g/mol
Exact Mass512.17
IUPAC Name2-[4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CNc2cccc(-c3c(-c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C31H23F3N2O2/c32-31(33,34)27-11-5-10-25-29(26(19-36-30(25)27)22-6-2-1-3-7-22)23-8-4-9-24(17-23)35-18-21-14-12-20(13-15-21)16-28(37)38/h1-15,17,19,35H,16,18H2,(H,37,38)
InChIKeyFWTLKBYOKWCAEO-UHFFFAOYSA-N
XLogP7.83
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.53
LogP ≤ 57.83
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-phenyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid (CID 23648468) is 2-[4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid is O=C(O)Cc1ccc(CNc2cccc(-c3c(-c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1.
What is the InChIKey of 2-[4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid?
The InChIKey is FWTLKBYOKWCAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F3N2O2/c32-31(33,34)27-11-5-10-25-29(26(19-36-30(25)27)22-6-2-1-3-7-22)23-8-4-9-24(17-23)35-18-21-14-12-20(13-15-21)16-28(37)38/h1-15,17,19,35H,16,18H2,(H,37,38).
What are the key properties of 2-[4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid?
2-[4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid has a molecular weight of 512.53 g/mol, XLogP of 7.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid is sourced from PubChem (CID 23648468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).