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

C32H24ClF3N2O2 — CID 25224828

IUPAC2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2-chlorophenyl]acetic acid
SMILESO=C(O)Cc1ccc(NCc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1Cl
InChIInChI=1S/C32H24ClF3N2O2/c33-28-17-25(13-12-22(28)16-29(39)40)37-18-21-8-4-9-23(15-21)30-24(14-20-6-2-1-3-7-20)19-38-31-26(30)10-5-11-27(31)32(34,35)36/h1-13,15,17,19,37H,14,16,18H2,(H,39,40)
InChIKeyIECUGTVJFNCIME-UHFFFAOYSA-N
MW561.00 g/mol
LogP8.40
Rot. Bonds8

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

2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2-chlorophenyl]acetic acid (PubChem CID 25224828) has the molecular formula C32H24ClF3N2O2 and a molecular weight of 561.00 g/mol. Its IUPAC name is 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2-chlorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2-chlorophenyl]acetic acid
PubChem CID25224828
Molecular FormulaC32H24ClF3N2O2
Molecular Weight561.00 g/mol
Exact Mass560.15
IUPAC Name2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2-chlorophenyl]acetic acid
SMILESO=C(O)Cc1ccc(NCc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1Cl
InChIInChI=1S/C32H24ClF3N2O2/c33-28-17-25(13-12-22(28)16-29(39)40)37-18-21-8-4-9-23(15-21)30-24(14-20-6-2-1-3-7-20)19-38-31-26(30)10-5-11-27(31)32(34,35)36/h1-13,15,17,19,37H,14,16,18H2,(H,39,40)
InChIKeyIECUGTVJFNCIME-UHFFFAOYSA-N
XLogP8.40
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.00
LogP ≤ 58.40
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-chlorophenyl]acetic acid?
The IUPAC name of 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2-chlorophenyl]acetic acid (CID 25224828) is 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2-chlorophenyl]acetic acid.
What is the SMILES notation for 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2-chlorophenyl]acetic acid?
The canonical SMILES for 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2-chlorophenyl]acetic acid is O=C(O)Cc1ccc(NCc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1Cl.
What is the InChIKey of 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2-chlorophenyl]acetic acid?
The InChIKey is IECUGTVJFNCIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24ClF3N2O2/c33-28-17-25(13-12-22(28)16-29(39)40)37-18-21-8-4-9-23(15-21)30-24(14-20-6-2-1-3-7-20)19-38-31-26(30)10-5-11-27(31)32(34,35)36/h1-13,15,17,19,37H,14,16,18H2,(H,39,40).
What are the key properties of 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2-chlorophenyl]acetic acid?
2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2-chlorophenyl]acetic acid has a molecular weight of 561.00 g/mol, XLogP of 8.40, 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-chlorophenyl]acetic acid is sourced from PubChem (CID 25224828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).