4-[1-acetyl-2-methyl-4-[4-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-6-yl]benzoic acid

C26H23F3N2O3 — CID 67205954

IUPAC4-[1-acetyl-2-methyl-4-[4-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
SMILESCC(=O)N1c2ccc(-c3ccc(C(=O)O)cc3)cc2C(Nc2ccc(C(F)(F)F)cc2)CC1C
InChIInChI=1S/C26H23F3N2O3/c1-15-13-23(30-21-10-8-20(9-11-21)26(27,28)29)22-14-19(7-12-24(22)31(15)16(2)32)17-3-5-18(6-4-17)25(33)34/h3-12,14-15,23,30H,13H2,1-2H3,(H,33,34)
InChIKeyXPUCQJSAUFPNIJ-UHFFFAOYSA-N
MW468.48 g/mol
LogP6.37
Rot. Bonds4

About 4-[1-acetyl-2-methyl-4-[4-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-6-yl]benzoic acid

4-[1-acetyl-2-methyl-4-[4-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-6-yl]benzoic acid (PubChem CID 67205954) has the molecular formula C26H23F3N2O3 and a molecular weight of 468.48 g/mol. Its IUPAC name is 4-[1-acetyl-2-methyl-4-[4-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-6-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-acetyl-2-methyl-4-[4-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
PubChem CID67205954
Molecular FormulaC26H23F3N2O3
Molecular Weight468.48 g/mol
Exact Mass468.17
IUPAC Name4-[1-acetyl-2-methyl-4-[4-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
SMILESCC(=O)N1c2ccc(-c3ccc(C(=O)O)cc3)cc2C(Nc2ccc(C(F)(F)F)cc2)CC1C
InChIInChI=1S/C26H23F3N2O3/c1-15-13-23(30-21-10-8-20(9-11-21)26(27,28)29)22-14-19(7-12-24(22)31(15)16(2)32)17-3-5-18(6-4-17)25(33)34/h3-12,14-15,23,30H,13H2,1-2H3,(H,33,34)
InChIKeyXPUCQJSAUFPNIJ-UHFFFAOYSA-N
XLogP6.37
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.48
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-acetyl-2-methyl-4-[4-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-6-yl]benzoic acid?
The IUPAC name of 4-[1-acetyl-2-methyl-4-[4-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-6-yl]benzoic acid (CID 67205954) is 4-[1-acetyl-2-methyl-4-[4-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-6-yl]benzoic acid.
What is the SMILES notation for 4-[1-acetyl-2-methyl-4-[4-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-6-yl]benzoic acid?
The canonical SMILES for 4-[1-acetyl-2-methyl-4-[4-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-6-yl]benzoic acid is CC(=O)N1c2ccc(-c3ccc(C(=O)O)cc3)cc2C(Nc2ccc(C(F)(F)F)cc2)CC1C.
What is the InChIKey of 4-[1-acetyl-2-methyl-4-[4-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-6-yl]benzoic acid?
The InChIKey is XPUCQJSAUFPNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O3/c1-15-13-23(30-21-10-8-20(9-11-21)26(27,28)29)22-14-19(7-12-24(22)31(15)16(2)32)17-3-5-18(6-4-17)25(33)34/h3-12,14-15,23,30H,13H2,1-2H3,(H,33,34).
What are the key properties of 4-[1-acetyl-2-methyl-4-[4-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-6-yl]benzoic acid?
4-[1-acetyl-2-methyl-4-[4-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-6-yl]benzoic acid has a molecular weight of 468.48 g/mol, XLogP of 6.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-acetyl-2-methyl-4-[4-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-6-yl]benzoic acid is sourced from PubChem (CID 67205954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).