1-(3-hydroxypyrrolidine-1-carbonyl)-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid

C18H21F3N2O4 — CID 58002186

IUPAC1-(3-hydroxypyrrolidine-1-carbonyl)-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CC(c2cccc(C(F)(F)F)c2)CN(C(=O)N2CCC(O)C2)C1
InChIInChI=1S/C18H21F3N2O4/c19-18(20,21)14-3-1-2-11(7-14)12-6-13(16(25)26)9-23(8-12)17(27)22-5-4-15(24)10-22/h1-3,7,12-13,15,24H,4-6,8-10H2,(H,25,26)
InChIKeyTZBFZKUGYISLSS-UHFFFAOYSA-N
MW386.37 g/mol
LogP2.38
Rot. Bonds2

About 1-(3-hydroxypyrrolidine-1-carbonyl)-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid

1-(3-hydroxypyrrolidine-1-carbonyl)-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid (PubChem CID 58002186) has the molecular formula C18H21F3N2O4 and a molecular weight of 386.37 g/mol. Its IUPAC name is 1-(3-hydroxypyrrolidine-1-carbonyl)-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-hydroxypyrrolidine-1-carbonyl)-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
PubChem CID58002186
Molecular FormulaC18H21F3N2O4
Molecular Weight386.37 g/mol
Exact Mass386.15
IUPAC Name1-(3-hydroxypyrrolidine-1-carbonyl)-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CC(c2cccc(C(F)(F)F)c2)CN(C(=O)N2CCC(O)C2)C1
InChIInChI=1S/C18H21F3N2O4/c19-18(20,21)14-3-1-2-11(7-14)12-6-13(16(25)26)9-23(8-12)17(27)22-5-4-15(24)10-22/h1-3,7,12-13,15,24H,4-6,8-10H2,(H,25,26)
InChIKeyTZBFZKUGYISLSS-UHFFFAOYSA-N
XLogP2.38
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-hydroxypiperidine-1-carbonyl)-5-[3-(trifluoromethoxy)phenyl]piperidine-3-carboxylic acid
CID 58002193
[1-(4-hydroxypiperidine-1-carbonyl)-5-[3-(trifluoromethyl)phenyl]piperidin-3-yl] hydrogen carbonate
CID 67084250
4-[3-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 136553556
1-(3-methoxypiperidine-1-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
CID 58002503
5-[2-fluoro-4-(trifluoromethyl)phenyl]-1-(thiomorpholine-4-carbonyl)piperidine-3-carboxylic acid
CID 58116564
[3-[1-(3-fluorophenyl)imidazol-4-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 175268505
1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid
CID 43080840
[1-(4-hydroxypiperidine-1-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl] hydrogen carbonate
CID 67084196
[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 123600972
3-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 22128208
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-1-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-phenylpyrrolidin-3-yl]-N,2-dimethylpropanamide
CID 59840108
1-[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119353697

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypyrrolidine-1-carbonyl)-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-(3-hydroxypyrrolidine-1-carbonyl)-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid (CID 58002186) is 1-(3-hydroxypyrrolidine-1-carbonyl)-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-hydroxypyrrolidine-1-carbonyl)-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-(3-hydroxypyrrolidine-1-carbonyl)-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid is O=C(O)C1CC(c2cccc(C(F)(F)F)c2)CN(C(=O)N2CCC(O)C2)C1.
What is the InChIKey of 1-(3-hydroxypyrrolidine-1-carbonyl)-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid?
The InChIKey is TZBFZKUGYISLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O4/c19-18(20,21)14-3-1-2-11(7-14)12-6-13(16(25)26)9-23(8-12)17(27)22-5-4-15(24)10-22/h1-3,7,12-13,15,24H,4-6,8-10H2,(H,25,26).
What are the key properties of 1-(3-hydroxypyrrolidine-1-carbonyl)-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid?
1-(3-hydroxypyrrolidine-1-carbonyl)-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid has a molecular weight of 386.37 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypyrrolidine-1-carbonyl)-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 58002186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).