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

C31H22ClF3N2O2 — CID 25226329

IUPAC2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)cc1NCc1cccc(-c2c(Cc3ccccc3)cnc3c(C(F)(F)F)cccc23)c1
InChIInChI=1S/C31H22ClF3N2O2/c32-23-12-13-24(30(38)39)27(16-23)36-17-20-8-4-9-21(15-20)28-22(14-19-6-2-1-3-7-19)18-37-29-25(28)10-5-11-26(29)31(33,34)35/h1-13,15-16,18,36H,14,17H2,(H,38,39)
InChIKeyPVPUQLHDJIWOEM-UHFFFAOYSA-N
MW546.98 g/mol
LogP8.48
Rot. Bonds7

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

2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-4-chlorobenzoic acid (PubChem CID 25226329) has the molecular formula C31H22ClF3N2O2 and a molecular weight of 546.98 g/mol. Its IUPAC name is 2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-4-chlorobenzoic acid.

Molecular Properties

Compound Name2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-4-chlorobenzoic acid
PubChem CID25226329
Molecular FormulaC31H22ClF3N2O2
Molecular Weight546.98 g/mol
Exact Mass546.13
IUPAC Name2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)cc1NCc1cccc(-c2c(Cc3ccccc3)cnc3c(C(F)(F)F)cccc23)c1
InChIInChI=1S/C31H22ClF3N2O2/c32-23-12-13-24(30(38)39)27(16-23)36-17-20-8-4-9-21(15-20)28-22(14-19-6-2-1-3-7-19)18-37-29-25(28)10-5-11-26(29)31(33,34)35/h1-13,15-16,18,36H,14,17H2,(H,38,39)
InChIKeyPVPUQLHDJIWOEM-UHFFFAOYSA-N
XLogP8.48
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.98
LogP ≤ 58.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-4-chlorobenzoic acid?
The IUPAC name of 2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-4-chlorobenzoic acid (CID 25226329) is 2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-4-chlorobenzoic acid.
What is the SMILES notation for 2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-4-chlorobenzoic acid?
The canonical SMILES for 2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-4-chlorobenzoic acid is O=C(O)c1ccc(Cl)cc1NCc1cccc(-c2c(Cc3ccccc3)cnc3c(C(F)(F)F)cccc23)c1.
What is the InChIKey of 2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-4-chlorobenzoic acid?
The InChIKey is PVPUQLHDJIWOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22ClF3N2O2/c32-23-12-13-24(30(38)39)27(16-23)36-17-20-8-4-9-21(15-20)28-22(14-19-6-2-1-3-7-19)18-37-29-25(28)10-5-11-26(29)31(33,34)35/h1-13,15-16,18,36H,14,17H2,(H,38,39).
What are the key properties of 2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-4-chlorobenzoic acid?
2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-4-chlorobenzoic acid has a molecular weight of 546.98 g/mol, XLogP of 8.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-4-chlorobenzoic acid is sourced from PubChem (CID 25226329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).