ethyl 1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-3-carboxylate

C24H21ClF4N4O3S — CID 15950336

About ethyl 1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-3-carboxylate

ethyl 1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-3-carboxylate (PubChem CID 15950336) has the molecular formula C24H21ClF4N4O3S and a molecular weight of 556.97 g/mol. Its IUPAC name is ethyl 1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-3-carboxylate
• PubChem CID: 15950336
• Molecular Formula: C24H21ClF4N4O3S
• Molecular Weight: 556.97 g/mol
• Exact Mass: 556.10
• IUPAC Name: ethyl 1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)C1CCCN(c2ncc(C(=O)Nc3nc(-c4cccc(C(F)(F)F)c4F)cs3)cc2Cl)C1
• InChI: InChI=1S/C24H21ClF4N4O3S/c1-2-36-22(35)13-5-4-8-33(11-13)20-17(25)9-14(10-30-20)21(34)32-23-31-18(12-37-23)15-6-3-7-16(19(15)26)24(27,28)29/h3,6-7,9-10,12-13H,2,4-5,8,11H2,1H3,(H,31,32,34)
• InChIKey: ONFQBHOSEGNELJ-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.97
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-3-carboxylate?

The IUPAC name of ethyl 1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-3-carboxylate (CID 15950336) is ethyl 1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl 1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl 1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2ncc(C(=O)Nc3nc(-c4cccc(C(F)(F)F)c4F)cs3)cc2Cl)C1.

What is the InChIKey of ethyl 1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-3-carboxylate?

The InChIKey is ONFQBHOSEGNELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF4N4O3S/c1-2-36-22(35)13-5-4-8-33(11-13)20-17(25)9-14(10-30-20)21(34)32-23-31-18(12-37-23)15-6-3-7-16(19(15)26)24(27,28)29/h3,6-7,9-10,12-13H,2,4-5,8,11H2,1H3,(H,31,32,34).

What are the key properties of ethyl 1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-3-carboxylate?

ethyl 1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-3-carboxylate has a molecular weight of 556.97 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-3-carboxylate is sourced from PubChem (CID 15950336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).