ethyl 1-[5-[[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate

C24H21F6N5O3S — CID 118619669

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

ethyl 1-[5-[[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate (PubChem CID 118619669) has the molecular formula C24H21F6N5O3S and a molecular weight of 573.52 g/mol. Its IUPAC name is ethyl 1-[5-[[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[5-[[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate
• PubChem CID: 118619669
• Molecular Formula: C24H21F6N5O3S
• Molecular Weight: 573.52 g/mol
• Exact Mass: 573.13
• IUPAC Name: ethyl 1-[5-[[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(c2cnc(C(=O)Nc3nc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cs3)cn2)CC1
• InChI: InChI=1S/C24H21F6N5O3S/c1-2-38-21(37)13-3-5-35(6-4-13)19-11-31-17(10-32-19)20(36)34-22-33-18(12-39-22)14-7-15(23(25,26)27)9-16(8-14)24(28,29)30/h7-13H,2-6H2,1H3,(H,33,34,36)
• InChIKey: WXFHXDOZOAVUKU-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 97.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.52
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[5-[[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate (CID 118619669) is ethyl 1-[5-[[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate.

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

The canonical SMILES for ethyl 1-[5-[[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cnc(C(=O)Nc3nc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cs3)cn2)CC1.

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

The InChIKey is WXFHXDOZOAVUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F6N5O3S/c1-2-38-21(37)13-3-5-35(6-4-13)19-11-31-17(10-32-19)20(36)34-22-33-18(12-39-22)14-7-15(23(25,26)27)9-16(8-14)24(28,29)30/h7-13H,2-6H2,1H3,(H,33,34,36).

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

ethyl 1-[5-[[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate has a molecular weight of 573.52 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[5-[[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 118619669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).