methyl 2-[[(3R)-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate

C17H17F3N4O3S — CID 51955858

About methyl 2-[[(3R)-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate

methyl 2-[[(3R)-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 51955858) has the molecular formula C17H17F3N4O3S and a molecular weight of 414.41 g/mol. Its IUPAC name is methyl 2-[[(3R)-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[(3R)-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate
• PubChem CID: 51955858
• Molecular Formula: C17H17F3N4O3S
• Molecular Weight: 414.41 g/mol
• Exact Mass: 414.10
• IUPAC Name: methyl 2-[[(3R)-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate
• SMILES: COC(=O)c1cnc(NC(=O)[C@@H]2CCCN(c3ncccc3C(F)(F)F)C2)s1
• InChI: InChI=1S/C17H17F3N4O3S/c1-27-15(26)12-8-22-16(28-12)23-14(25)10-4-3-7-24(9-10)13-11(17(18,19)20)5-2-6-21-13/h2,5-6,8,10H,3-4,7,9H2,1H3,(H,22,23,25)/t10-/m1/s1
• InChIKey: MRCAATWZBJIOOI-SNVBAGLBSA-N
• XLogP: 3.20
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.41
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3R)-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[[(3R)-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate (CID 51955858) is methyl 2-[[(3R)-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[(3R)-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate?

The canonical SMILES for methyl 2-[[(3R)-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(NC(=O)[C@@H]2CCCN(c3ncccc3C(F)(F)F)C2)s1.

What is the InChIKey of methyl 2-[[(3R)-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate?

The InChIKey is MRCAATWZBJIOOI-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H17F3N4O3S/c1-27-15(26)12-8-22-16(28-12)23-14(25)10-4-3-7-24(9-10)13-11(17(18,19)20)5-2-6-21-13/h2,5-6,8,10H,3-4,7,9H2,1H3,(H,22,23,25)/t10-/m1/s1.

What are the key properties of methyl 2-[[(3R)-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate?

methyl 2-[[(3R)-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 414.41 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(3R)-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 51955858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).