1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethylcarbamoyl]piperidine-3-carboxylic acid

C13H16F3N3O3S — CID 122004458

IUPAC1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethylcarbamoyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)NCCc2nc(C(F)(F)F)cs2)C1
InChIInChI=1S/C13H16F3N3O3S/c14-13(15,16)9-7-23-10(18-9)3-4-17-12(22)19-5-1-2-8(6-19)11(20)21/h7-8H,1-6H2,(H,17,22)(H,20,21)
InChIKeyGIWFGMIVFKSTON-UHFFFAOYSA-N
MW351.35 g/mol
LogP2.21
Rot. Bonds4

About 1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethylcarbamoyl]piperidine-3-carboxylic acid

1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethylcarbamoyl]piperidine-3-carboxylic acid (PubChem CID 122004458) has the molecular formula C13H16F3N3O3S and a molecular weight of 351.35 g/mol. Its IUPAC name is 1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethylcarbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethylcarbamoyl]piperidine-3-carboxylic acid
PubChem CID122004458
Molecular FormulaC13H16F3N3O3S
Molecular Weight351.35 g/mol
Exact Mass351.09
IUPAC Name1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethylcarbamoyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)NCCc2nc(C(F)(F)F)cs2)C1
InChIInChI=1S/C13H16F3N3O3S/c14-13(15,16)9-7-23-10(18-9)3-4-17-12(22)19-5-1-2-8(6-19)11(20)21/h7-8H,1-6H2,(H,17,22)(H,20,21)
InChIKeyGIWFGMIVFKSTON-UHFFFAOYSA-N
XLogP2.21
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]azepane-1-carboxamide
CID 71867571
3-hydroxy-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]piperidine-1-carboxamide
CID 111509236
(3S)-1-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 81125511
1-[2-(4-ethoxycarbonyl-1,3-thiazol-2-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122011316
(3R)-4-[(2R)-2-hydroxypropyl]-3-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]piperazine-1-carboxamide
CID 97334592
N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111478527
(3R)-1-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 81120311
(3S)-1-(2-cyclopentylethylcarbamoyl)piperidine-3-carboxylic acid
CID 81125798
1-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122010646
1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122001403
1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 100651064
(3R)-N-(2-methoxyethyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidine-1-carboxamide
CID 124595799

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethylcarbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethylcarbamoyl]piperidine-3-carboxylic acid (CID 122004458) is 1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethylcarbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethylcarbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethylcarbamoyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(=O)NCCc2nc(C(F)(F)F)cs2)C1.
What is the InChIKey of 1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethylcarbamoyl]piperidine-3-carboxylic acid?
The InChIKey is GIWFGMIVFKSTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O3S/c14-13(15,16)9-7-23-10(18-9)3-4-17-12(22)19-5-1-2-8(6-19)11(20)21/h7-8H,1-6H2,(H,17,22)(H,20,21).
What are the key properties of 1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethylcarbamoyl]piperidine-3-carboxylic acid?
1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethylcarbamoyl]piperidine-3-carboxylic acid has a molecular weight of 351.35 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethylcarbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122004458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).