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

C31H36ClF3N6O4S — CID 118619654

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

ethyl 1-[5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3-methoxy-3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate (PubChem CID 118619654) has the molecular formula C31H36ClF3N6O4S and a molecular weight of 681.18 g/mol. Its IUPAC name is ethyl 1-[5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3-methoxy-3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3-methoxy-3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate
• PubChem CID: 118619654
• Molecular Formula: C31H36ClF3N6O4S
• Molecular Weight: 681.18 g/mol
• Exact Mass: 680.22
• IUPAC Name: ethyl 1-[5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3-methoxy-3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(c2cnc(C(=O)Nc3nc(-c4ccc(Cl)c(C(F)(F)F)c4)c(CN4CCCC(C)(OC)C4)s3)cn2)CC1
• InChI: InChI=1S/C31H36ClF3N6O4S/c1-4-45-28(43)19-8-12-41(13-9-19)25-16-36-23(15-37-25)27(42)39-29-38-26(20-6-7-22(32)21(14-20)31(33,34)35)24(46-29)17-40-11-5-10-30(2,18-40)44-3/h6-7,14-16,19H,4-5,8-13,17-18H2,1-3H3,(H,38,39,42)
• InChIKey: ABYWJBLGEMMCAA-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 109.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.18
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3-methoxy-3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate (CID 118619654) is ethyl 1-[5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3-methoxy-3-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-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3-methoxy-3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3-methoxy-3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cnc(C(=O)Nc3nc(-c4ccc(Cl)c(C(F)(F)F)c4)c(CN4CCCC(C)(OC)C4)s3)cn2)CC1.

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

The InChIKey is ABYWJBLGEMMCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClF3N6O4S/c1-4-45-28(43)19-8-12-41(13-9-19)25-16-36-23(15-37-25)27(42)39-29-38-26(20-6-7-22(32)21(14-20)31(33,34)35)24(46-29)17-40-11-5-10-30(2,18-40)44-3/h6-7,14-16,19H,4-5,8-13,17-18H2,1-3H3,(H,38,39,42).

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

ethyl 1-[5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3-methoxy-3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate has a molecular weight of 681.18 g/mol, XLogP of 6.30, 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-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3-methoxy-3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 118619654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).