2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid

C16H17F3N4O3S — CID 66911474

IUPAC2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCCC(c2nc(C(=O)O)cs2)C1
InChIInChI=1S/C16H17F3N4O3S/c1-9-5-12(16(17,18)19)21-23(9)7-13(24)22-4-2-3-10(6-22)14-20-11(8-27-14)15(25)26/h5,8,10H,2-4,6-7H2,1H3,(H,25,26)
InChIKeyKIRCIVYCVPNRGR-UHFFFAOYSA-N
MW402.40 g/mol
LogP2.77
Rot. Bonds4

About 2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid

2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66911474) has the molecular formula C16H17F3N4O3S and a molecular weight of 402.40 g/mol. Its IUPAC name is 2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID66911474
Molecular FormulaC16H17F3N4O3S
Molecular Weight402.40 g/mol
Exact Mass402.10
IUPAC Name2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCCC(c2nc(C(=O)O)cs2)C1
InChIInChI=1S/C16H17F3N4O3S/c1-9-5-12(16(17,18)19)21-23(9)7-13(24)22-4-2-3-10(6-22)14-20-11(8-27-14)15(25)26/h5,8,10H,2-4,6-7H2,1H3,(H,25,26)
InChIKeyKIRCIVYCVPNRGR-UHFFFAOYSA-N
XLogP2.77
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid (CID 66911474) is 2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid is Cc1cc(C(F)(F)F)nn1CC(=O)N1CCCC(c2nc(C(=O)O)cs2)C1.
What is the InChIKey of 2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is KIRCIVYCVPNRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O3S/c1-9-5-12(16(17,18)19)21-23(9)7-13(24)22-4-2-3-10(6-22)14-20-11(8-27-14)15(25)26/h5,8,10H,2-4,6-7H2,1H3,(H,25,26).
What are the key properties of 2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid?
2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 402.40 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66911474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).