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

C31H37F3N6O4S — CID 118619618

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

ethyl 1-[5-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate (PubChem CID 118619618) has the molecular formula C31H37F3N6O4S and a molecular weight of 646.74 g/mol. Its IUPAC name is ethyl 1-[5-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[5-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate
• PubChem CID: 118619618
• Molecular Formula: C31H37F3N6O4S
• Molecular Weight: 646.74 g/mol
• Exact Mass: 646.25
• IUPAC Name: ethyl 1-[5-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(c2cnc(C(=O)Nc3nc(-c4cc(OC)cc(C(F)(F)F)c4)c(CN4CCCC[C@H]4C)s3)cn2)CC1
• InChI: InChI=1S/C31H37F3N6O4S/c1-4-44-29(42)20-8-11-39(12-9-20)26-17-35-24(16-36-26)28(41)38-30-37-27(25(45-30)18-40-10-6-5-7-19(40)2)21-13-22(31(32,33)34)15-23(14-21)43-3/h13-17,19-20H,4-12,18H2,1-3H3,(H,37,38,41)/t19-/m1/s1
• InChIKey: OMDFSUSVOSPWSM-LJQANCHMSA-N
• XLogP: 6.03
• TPSA: 109.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.74
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[5-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate (CID 118619618) is ethyl 1-[5-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate.

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

The canonical SMILES for ethyl 1-[5-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cnc(C(=O)Nc3nc(-c4cc(OC)cc(C(F)(F)F)c4)c(CN4CCCC[C@H]4C)s3)cn2)CC1.

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

The InChIKey is OMDFSUSVOSPWSM-LJQANCHMSA-N. The full InChI is InChI=1S/C31H37F3N6O4S/c1-4-44-29(42)20-8-11-39(12-9-20)26-17-35-24(16-36-26)28(41)38-30-37-27(25(45-30)18-40-10-6-5-7-19(40)2)21-13-22(31(32,33)34)15-23(14-21)43-3/h13-17,19-20H,4-12,18H2,1-3H3,(H,37,38,41)/t19-/m1/s1.

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

ethyl 1-[5-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate has a molecular weight of 646.74 g/mol, XLogP of 6.03, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[5-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 118619618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).