1-[quinolin-4-yl-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid

C23H21F3N2O2 — CID 3921224

IUPAC1-[quinolin-4-yl-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2ccc(C(F)(F)F)cc2)c2ccnc3ccccc23)CC1
InChIInChI=1S/C23H21F3N2O2/c24-23(25,26)17-7-5-15(6-8-17)21(28-13-10-16(11-14-28)22(29)30)19-9-12-27-20-4-2-1-3-18(19)20/h1-9,12,16,21H,10-11,13-14H2,(H,29,30)
InChIKeyFNVXYTMTRHCKGA-UHFFFAOYSA-N
MW414.43 g/mol
LogP5.14
Rot. Bonds4

About 1-[quinolin-4-yl-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid

1-[quinolin-4-yl-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 3921224) has the molecular formula C23H21F3N2O2 and a molecular weight of 414.43 g/mol. Its IUPAC name is 1-[quinolin-4-yl-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[quinolin-4-yl-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
PubChem CID3921224
Molecular FormulaC23H21F3N2O2
Molecular Weight414.43 g/mol
Exact Mass414.16
IUPAC Name1-[quinolin-4-yl-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2ccc(C(F)(F)F)cc2)c2ccnc3ccccc23)CC1
InChIInChI=1S/C23H21F3N2O2/c24-23(25,26)17-7-5-15(6-8-17)21(28-13-10-16(11-14-28)22(29)30)19-9-12-27-20-4-2-1-3-18(19)20/h1-9,12,16,21H,10-11,13-14H2,(H,29,30)
InChIKeyFNVXYTMTRHCKGA-UHFFFAOYSA-N
XLogP5.14
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.43
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[quinolin-4-yl-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[quinolin-4-yl-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid (CID 3921224) is 1-[quinolin-4-yl-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[quinolin-4-yl-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[quinolin-4-yl-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(c2ccc(C(F)(F)F)cc2)c2ccnc3ccccc23)CC1.
What is the InChIKey of 1-[quinolin-4-yl-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is FNVXYTMTRHCKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O2/c24-23(25,26)17-7-5-15(6-8-17)21(28-13-10-16(11-14-28)22(29)30)19-9-12-27-20-4-2-1-3-18(19)20/h1-9,12,16,21H,10-11,13-14H2,(H,29,30).
What are the key properties of 1-[quinolin-4-yl-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
1-[quinolin-4-yl-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 414.43 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[quinolin-4-yl-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3921224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).