3-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propanoic acid

C19H21F3N2O2 — CID 159786808

IUPAC3-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propanoic acid
SMILESC[C@H]1C[C@@H](CCC(=O)O)CN(c2ccc(C(F)(F)F)c3ncccc23)C1
InChIInChI=1S/C19H21F3N2O2/c1-12-9-13(4-7-17(25)26)11-24(10-12)16-6-5-15(19(20,21)22)18-14(16)3-2-8-23-18/h2-3,5-6,8,12-13H,4,7,9-11H2,1H3,(H,25,26)/t12-,13+/m0/s1
InChIKeyNIAZSPTWPZZILI-QWHCGFSZSA-N
MW366.38 g/mol
LogP4.58
Rot. Bonds4

About 3-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propanoic acid

3-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propanoic acid (PubChem CID 159786808) has the molecular formula C19H21F3N2O2 and a molecular weight of 366.38 g/mol. Its IUPAC name is 3-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propanoic acid
PubChem CID159786808
Molecular FormulaC19H21F3N2O2
Molecular Weight366.38 g/mol
Exact Mass366.16
IUPAC Name3-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propanoic acid
SMILESC[C@H]1C[C@@H](CCC(=O)O)CN(c2ccc(C(F)(F)F)c3ncccc23)C1
InChIInChI=1S/C19H21F3N2O2/c1-12-9-13(4-7-17(25)26)11-24(10-12)16-6-5-15(19(20,21)22)18-14(16)3-2-8-23-18/h2-3,5-6,8,12-13H,4,7,9-11H2,1H3,(H,25,26)/t12-,13+/m0/s1
InChIKeyNIAZSPTWPZZILI-QWHCGFSZSA-N
XLogP4.58
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propanoic acid (CID 159786808) is 3-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propanoic acid is C[C@H]1C[C@@H](CCC(=O)O)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.
What is the InChIKey of 3-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propanoic acid?
The InChIKey is NIAZSPTWPZZILI-QWHCGFSZSA-N. The full InChI is InChI=1S/C19H21F3N2O2/c1-12-9-13(4-7-17(25)26)11-24(10-12)16-6-5-15(19(20,21)22)18-14(16)3-2-8-23-18/h2-3,5-6,8,12-13H,4,7,9-11H2,1H3,(H,25,26)/t12-,13+/m0/s1.
What are the key properties of 3-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propanoic acid?
3-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propanoic acid has a molecular weight of 366.38 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 159786808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).