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

C32H25F3N2O3 — CID 23648469

IUPAC2-[4-[[3-[3-[hydroxy(phenyl)methyl]-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CNc2cccc(-c3c(C(O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C32H25F3N2O3/c33-32(34,35)27-11-5-10-25-29(26(19-37-30(25)27)31(40)22-6-2-1-3-7-22)23-8-4-9-24(17-23)36-18-21-14-12-20(13-15-21)16-28(38)39/h1-15,17,19,31,36,40H,16,18H2,(H,38,39)
InChIKeyFLJYMVVOBYULHJ-UHFFFAOYSA-N
MW542.56 g/mol
LogP7.24
Rot. Bonds8

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

2-[4-[[3-[3-[hydroxy(phenyl)methyl]-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid (PubChem CID 23648469) has the molecular formula C32H25F3N2O3 and a molecular weight of 542.56 g/mol. Its IUPAC name is 2-[4-[[3-[3-[hydroxy(phenyl)methyl]-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-[3-[hydroxy(phenyl)methyl]-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid
PubChem CID23648469
Molecular FormulaC32H25F3N2O3
Molecular Weight542.56 g/mol
Exact Mass542.18
IUPAC Name2-[4-[[3-[3-[hydroxy(phenyl)methyl]-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CNc2cccc(-c3c(C(O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C32H25F3N2O3/c33-32(34,35)27-11-5-10-25-29(26(19-37-30(25)27)31(40)22-6-2-1-3-7-22)23-8-4-9-24(17-23)36-18-21-14-12-20(13-15-21)16-28(38)39/h1-15,17,19,31,36,40H,16,18H2,(H,38,39)
InChIKeyFLJYMVVOBYULHJ-UHFFFAOYSA-N
XLogP7.24
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.56
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[3-[hydroxy(phenyl)methyl]-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[3-[3-[hydroxy(phenyl)methyl]-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid (CID 23648469) is 2-[4-[[3-[3-[hydroxy(phenyl)methyl]-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[3-[3-[hydroxy(phenyl)methyl]-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[3-[3-[hydroxy(phenyl)methyl]-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid is O=C(O)Cc1ccc(CNc2cccc(-c3c(C(O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1.
What is the InChIKey of 2-[4-[[3-[3-[hydroxy(phenyl)methyl]-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid?
The InChIKey is FLJYMVVOBYULHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F3N2O3/c33-32(34,35)27-11-5-10-25-29(26(19-37-30(25)27)31(40)22-6-2-1-3-7-22)23-8-4-9-24(17-23)36-18-21-14-12-20(13-15-21)16-28(38)39/h1-15,17,19,31,36,40H,16,18H2,(H,38,39).
What are the key properties of 2-[4-[[3-[3-[hydroxy(phenyl)methyl]-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid?
2-[4-[[3-[3-[hydroxy(phenyl)methyl]-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid has a molecular weight of 542.56 g/mol, XLogP of 7.24, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[3-[hydroxy(phenyl)methyl]-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid is sourced from PubChem (CID 23648469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).