3-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoline-6-carboxylic acid

C28H22F4N2O2 — CID 141344633

IUPAC3-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(N3CCC(c4ccc(C(F)(F)F)cc4)CC3)c(-c3ccc(F)cc3)cc2c1
InChIInChI=1S/C28H22F4N2O2/c29-23-8-3-19(4-9-23)24-16-21-15-20(27(35)36)5-10-25(21)33-26(24)34-13-11-18(12-14-34)17-1-6-22(7-2-17)28(30,31)32/h1-10,15-16,18H,11-14H2,(H,35,36)
InChIKeyWTDAQKWTDUBQOH-UHFFFAOYSA-N
MW494.49 g/mol
LogP7.14
Rot. Bonds4

About 3-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoline-6-carboxylic acid

3-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoline-6-carboxylic acid (PubChem CID 141344633) has the molecular formula C28H22F4N2O2 and a molecular weight of 494.49 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoline-6-carboxylic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoline-6-carboxylic acid
PubChem CID141344633
Molecular FormulaC28H22F4N2O2
Molecular Weight494.49 g/mol
Exact Mass494.16
IUPAC Name3-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(N3CCC(c4ccc(C(F)(F)F)cc4)CC3)c(-c3ccc(F)cc3)cc2c1
InChIInChI=1S/C28H22F4N2O2/c29-23-8-3-19(4-9-23)24-16-21-15-20(27(35)36)5-10-25(21)33-26(24)34-13-11-18(12-14-34)17-1-6-22(7-2-17)28(30,31)32/h1-10,15-16,18H,11-14H2,(H,35,36)
InChIKeyWTDAQKWTDUBQOH-UHFFFAOYSA-N
XLogP7.14
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.49
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(4-chlorophenyl)piperidin-1-yl]-2-phenylquinoline-6-carboxylic acid
CID 141344848
4-(4-methoxyphenyl)piperidine;methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 3-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)piperidin-1-yl]quinoxaline-6-carboxylate
CID 160939436
2-[4-(4-fluorophenyl)piperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 58428794
2-(4-fluorophenyl)-3-[2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylic acid
CID 70654355
2-[4-(trifluoromethyl)phenyl]-3H-benzimidazole-5-carboxylic acid
CID 22097796
4-[4-[1-(2,2-dimethylbut-3-ynyl)piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;ethane
CID 164585656
4-[4-(azetidin-3-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;ethane
CID 164585532
2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoline-6-carboxylic acid
CID 141344444
[3,5-bis(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 121130936
3-[[4-(4-fluorophenyl)azepan-1-yl]methyl]benzoic acid
CID 122032608
[(3R)-3-(4-fluorophenyl)piperidin-1-yl]-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanone
CID 141089609
[3-(4-fluorophenyl)azepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 121130934

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoline-6-carboxylic acid?
The IUPAC name of 3-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoline-6-carboxylic acid (CID 141344633) is 3-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoline-6-carboxylic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoline-6-carboxylic acid?
The canonical SMILES for 3-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoline-6-carboxylic acid is O=C(O)c1ccc2nc(N3CCC(c4ccc(C(F)(F)F)cc4)CC3)c(-c3ccc(F)cc3)cc2c1.
What is the InChIKey of 3-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoline-6-carboxylic acid?
The InChIKey is WTDAQKWTDUBQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F4N2O2/c29-23-8-3-19(4-9-23)24-16-21-15-20(27(35)36)5-10-25(21)33-26(24)34-13-11-18(12-14-34)17-1-6-22(7-2-17)28(30,31)32/h1-10,15-16,18H,11-14H2,(H,35,36).
What are the key properties of 3-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoline-6-carboxylic acid?
3-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoline-6-carboxylic acid has a molecular weight of 494.49 g/mol, XLogP of 7.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoline-6-carboxylic acid is sourced from PubChem (CID 141344633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).