1-[quinolin-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid

C23H21F3N2O2 — CID 3681831

IUPAC1-[quinolin-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2ccc(C(F)(F)F)cc2)c2ccc3ccccc3n2)CC1
InChIInChI=1S/C23H21F3N2O2/c24-23(25,26)18-8-5-16(6-9-18)21(28-13-11-17(12-14-28)22(29)30)20-10-7-15-3-1-2-4-19(15)27-20/h1-10,17,21H,11-14H2,(H,29,30)
InChIKeyJWAOQZRTMAKIIR-UHFFFAOYSA-N
MW414.43 g/mol
LogP5.14
Rot. Bonds4

About 1-[quinolin-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid

1-[quinolin-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 3681831) has the molecular formula C23H21F3N2O2 and a molecular weight of 414.43 g/mol. Its IUPAC name is 1-[quinolin-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[quinolin-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
PubChem CID3681831
Molecular FormulaC23H21F3N2O2
Molecular Weight414.43 g/mol
Exact Mass414.16
IUPAC Name1-[quinolin-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2ccc(C(F)(F)F)cc2)c2ccc3ccccc3n2)CC1
InChIInChI=1S/C23H21F3N2O2/c24-23(25,26)18-8-5-16(6-9-18)21(28-13-11-17(12-14-28)22(29)30)20-10-7-15-3-1-2-4-19(15)27-20/h1-10,17,21H,11-14H2,(H,29,30)
InChIKeyJWAOQZRTMAKIIR-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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Related Compounds

1-[pyridin-2-yl(quinolin-2-yl)methyl]piperidine-4-carboxylic acid
CID 3667870
1-[naphthalen-1-yl(quinolin-2-yl)methyl]piperidine-4-carboxylic acid
CID 3875881
1-[quinolin-2-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3995629
1-[thiophen-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4653143
1-[(3-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4010746
1-[(2,4-dimethylphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4241880
1-[[4-chloro-3-(trifluoromethyl)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3669274
1-[(3,4-dichlorophenyl)-quinolin-2-ylmethyl]piperidine-3-carboxylic acid
CID 3915876
1-[(4-fluorophenyl)-(6-methyl-2-pyridinyl)methyl]piperidine-4-carboxylic acid
CID 3961912
1-[[2-chloro-5-(trifluoromethyl)phenyl]-pyridin-4-ylmethyl]piperidine-4-carboxylic acid
CID 3890618
1-[1,3-benzothiazol-2-yl-(4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 5185879
1-[(3-methoxy-4-phenylmethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3873600

Frequently Asked Questions

What is the IUPAC name of 1-[quinolin-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[quinolin-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid (CID 3681831) is 1-[quinolin-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[quinolin-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[quinolin-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(c2ccc(C(F)(F)F)cc2)c2ccc3ccccc3n2)CC1.
What is the InChIKey of 1-[quinolin-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is JWAOQZRTMAKIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O2/c24-23(25,26)18-8-5-16(6-9-18)21(28-13-11-17(12-14-28)22(29)30)20-10-7-15-3-1-2-4-19(15)27-20/h1-10,17,21H,11-14H2,(H,29,30).
What are the key properties of 1-[quinolin-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
1-[quinolin-2-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-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3681831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).