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

C32H25F3N2O2 — CID 68982115

IUPAC4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NCc1cccc(-c2c(Cc3ccccc3)cnc3c(C(F)(F)F)cccc23)c1
InChIInChI=1S/C32H25F3N2O2/c1-20-15-24(31(38)39)13-14-28(20)36-18-22-9-5-10-23(17-22)29-25(16-21-7-3-2-4-8-21)19-37-30-26(29)11-6-12-27(30)32(33,34)35/h2-15,17,19,36H,16,18H2,1H3,(H,38,39)
InChIKeyMCUGZAWHQFTCCE-UHFFFAOYSA-N
MW526.56 g/mol
LogP8.13
Rot. Bonds7

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

4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-3-methylbenzoic acid (PubChem CID 68982115) has the molecular formula C32H25F3N2O2 and a molecular weight of 526.56 g/mol. Its IUPAC name is 4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-3-methylbenzoic acid
PubChem CID68982115
Molecular FormulaC32H25F3N2O2
Molecular Weight526.56 g/mol
Exact Mass526.19
IUPAC Name4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NCc1cccc(-c2c(Cc3ccccc3)cnc3c(C(F)(F)F)cccc23)c1
InChIInChI=1S/C32H25F3N2O2/c1-20-15-24(31(38)39)13-14-28(20)36-18-22-9-5-10-23(17-22)29-25(16-21-7-3-2-4-8-21)19-37-30-26(29)11-6-12-27(30)32(33,34)35/h2-15,17,19,36H,16,18H2,1H3,(H,38,39)
InChIKeyMCUGZAWHQFTCCE-UHFFFAOYSA-N
XLogP8.13
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.56
LogP ≤ 58.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-3-methylbenzoic acid?
The IUPAC name of 4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-3-methylbenzoic acid (CID 68982115) is 4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-3-methylbenzoic acid?
The canonical SMILES for 4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1NCc1cccc(-c2c(Cc3ccccc3)cnc3c(C(F)(F)F)cccc23)c1.
What is the InChIKey of 4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-3-methylbenzoic acid?
The InChIKey is MCUGZAWHQFTCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F3N2O2/c1-20-15-24(31(38)39)13-14-28(20)36-18-22-9-5-10-23(17-22)29-25(16-21-7-3-2-4-8-21)19-37-30-26(29)11-6-12-27(30)32(33,34)35/h2-15,17,19,36H,16,18H2,1H3,(H,38,39).
What are the key properties of 4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-3-methylbenzoic acid?
4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-3-methylbenzoic acid has a molecular weight of 526.56 g/mol, XLogP of 8.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-3-methylbenzoic acid is sourced from PubChem (CID 68982115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).