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

C16H17F3N4O2S — CID 86631244

IUPAC2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carbaldehyde
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(C=O)cs2)CC1
InChIInChI=1S/C16H17F3N4O2S/c1-10-6-13(16(17,18)19)21-23(10)7-14(25)22-4-2-11(3-5-22)15-20-12(8-24)9-26-15/h6,8-9,11H,2-5,7H2,1H3
InChIKeyOPOPMNOHIHRVEV-UHFFFAOYSA-N
MW386.40 g/mol
LogP2.89
Rot. Bonds4

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

2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carbaldehyde (PubChem CID 86631244) has the molecular formula C16H17F3N4O2S and a molecular weight of 386.40 g/mol. Its IUPAC name is 2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carbaldehyde.

Molecular Properties

Compound Name2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carbaldehyde
PubChem CID86631244
Molecular FormulaC16H17F3N4O2S
Molecular Weight386.40 g/mol
Exact Mass386.10
IUPAC Name2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carbaldehyde
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(C=O)cs2)CC1
InChIInChI=1S/C16H17F3N4O2S/c1-10-6-13(16(17,18)19)21-23(10)7-14(25)22-4-2-11(3-5-22)15-20-12(8-24)9-26-15/h6,8-9,11H,2-5,7H2,1H3
InChIKeyOPOPMNOHIHRVEV-UHFFFAOYSA-N
XLogP2.89
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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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-4-yl]-1,3-thiazole-4-carbaldehyde?
The IUPAC name of 2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carbaldehyde (CID 86631244) is 2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carbaldehyde.
What is the SMILES notation for 2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carbaldehyde?
The canonical SMILES for 2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carbaldehyde is Cc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(C=O)cs2)CC1.
What is the InChIKey of 2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carbaldehyde?
The InChIKey is OPOPMNOHIHRVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O2S/c1-10-6-13(16(17,18)19)21-23(10)7-14(25)22-4-2-11(3-5-22)15-20-12(8-24)9-26-15/h6,8-9,11H,2-5,7H2,1H3.
What are the key properties of 2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carbaldehyde?
2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carbaldehyde has a molecular weight of 386.40 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 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-4-yl]-1,3-thiazole-4-carbaldehyde is sourced from PubChem (CID 86631244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).