2,2,2-trifluoroethyl 4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]piperidine-1-carboxylate

C13H16F3N3O3S — CID 46680429

IUPAC2,2,2-trifluoroethyl 4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]piperidine-1-carboxylate
SMILESCc1cnc(NC(=O)C2CCN(C(=O)OCC(F)(F)F)CC2)s1
InChIInChI=1S/C13H16F3N3O3S/c1-8-6-17-11(23-8)18-10(20)9-2-4-19(5-3-9)12(21)22-7-13(14,15)16/h6,9H,2-5,7H2,1H3,(H,17,18,20)
InChIKeyOQAJTXQEBWQNMB-UHFFFAOYSA-N
MW351.35 g/mol
LogP2.80
Rot. Bonds3

About 2,2,2-trifluoroethyl 4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]piperidine-1-carboxylate

2,2,2-trifluoroethyl 4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]piperidine-1-carboxylate (PubChem CID 46680429) has the molecular formula C13H16F3N3O3S and a molecular weight of 351.35 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]piperidine-1-carboxylate
PubChem CID46680429
Molecular FormulaC13H16F3N3O3S
Molecular Weight351.35 g/mol
Exact Mass351.09
IUPAC Name2,2,2-trifluoroethyl 4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]piperidine-1-carboxylate
SMILESCc1cnc(NC(=O)C2CCN(C(=O)OCC(F)(F)F)CC2)s1
InChIInChI=1S/C13H16F3N3O3S/c1-8-6-17-11(23-8)18-10(20)9-2-4-19(5-3-9)12(21)22-7-13(14,15)16/h6,9H,2-5,7H2,1H3,(H,17,18,20)
InChIKeyOQAJTXQEBWQNMB-UHFFFAOYSA-N
XLogP2.80
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]piperidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]piperidine-1-carboxylate (CID 46680429) is 2,2,2-trifluoroethyl 4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]piperidine-1-carboxylate is Cc1cnc(NC(=O)C2CCN(C(=O)OCC(F)(F)F)CC2)s1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]piperidine-1-carboxylate?
The InChIKey is OQAJTXQEBWQNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O3S/c1-8-6-17-11(23-8)18-10(20)9-2-4-19(5-3-9)12(21)22-7-13(14,15)16/h6,9H,2-5,7H2,1H3,(H,17,18,20).
What are the key properties of 2,2,2-trifluoroethyl 4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]piperidine-1-carboxylate?
2,2,2-trifluoroethyl 4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]piperidine-1-carboxylate has a molecular weight of 351.35 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 46680429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).