ethyl N-[1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazol-4-yl]-N-methylcarbamate

C32H28Cl2F3N5O3S — CID 123984640

About ethyl N-[1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazol-4-yl]-N-methylcarbamate

ethyl N-[1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazol-4-yl]-N-methylcarbamate (PubChem CID 123984640) has the molecular formula C32H28Cl2F3N5O3S and a molecular weight of 690.58 g/mol. Its IUPAC name is ethyl N-[1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazol-4-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: ethyl N-[1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazol-4-yl]-N-methylcarbamate
• PubChem CID: 123984640
• Molecular Formula: C32H28Cl2F3N5O3S
• Molecular Weight: 690.58 g/mol
• Exact Mass: 689.12
• IUPAC Name: ethyl N-[1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazol-4-yl]-N-methylcarbamate
• SMILES: CCOC(=O)N(C)c1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#Cc2ccc(C(F)(F)F)cc2)s1
• InChI: InChI=1S/C32H28Cl2F3N5O3S/c1-3-45-31(44)40(2)29-27(30(43)39-41-17-5-4-6-18-41)38-42(25-15-12-22(33)19-24(25)34)28(29)26-16-14-23(46-26)13-9-20-7-10-21(11-8-20)32(35,36)37/h7-8,10-12,14-16,19H,3-6,17-18H2,1-2H3,(H,39,43)
• InChIKey: MXZYWJOMWHQNLN-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.58
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazol-4-yl]-N-methylcarbamate?

The IUPAC name of ethyl N-[1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazol-4-yl]-N-methylcarbamate (CID 123984640) is ethyl N-[1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazol-4-yl]-N-methylcarbamate.

What is the SMILES notation for ethyl N-[1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazol-4-yl]-N-methylcarbamate?

The canonical SMILES for ethyl N-[1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazol-4-yl]-N-methylcarbamate is CCOC(=O)N(C)c1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#Cc2ccc(C(F)(F)F)cc2)s1.

What is the InChIKey of ethyl N-[1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazol-4-yl]-N-methylcarbamate?

The InChIKey is MXZYWJOMWHQNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28Cl2F3N5O3S/c1-3-45-31(44)40(2)29-27(30(43)39-41-17-5-4-6-18-41)38-42(25-15-12-22(33)19-24(25)34)28(29)26-16-14-23(46-26)13-9-20-7-10-21(11-8-20)32(35,36)37/h7-8,10-12,14-16,19H,3-6,17-18H2,1-2H3,(H,39,43).

What are the key properties of ethyl N-[1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazol-4-yl]-N-methylcarbamate?

ethyl N-[1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazol-4-yl]-N-methylcarbamate has a molecular weight of 690.58 g/mol, XLogP of 8.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazol-4-yl]-N-methylcarbamate is sourced from PubChem (CID 123984640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).