N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(2-sulfamoylethylcarbamoylamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide

C28H36F3N9O4S — CID 146217787

About N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(2-sulfamoylethylcarbamoylamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide

N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(2-sulfamoylethylcarbamoylamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide (PubChem CID 146217787) has the molecular formula C28H36F3N9O4S and a molecular weight of 651.72 g/mol. Its IUPAC name is N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(2-sulfamoylethylcarbamoylamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(2-sulfamoylethylcarbamoylamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide
• PubChem CID: 146217787
• Molecular Formula: C28H36F3N9O4S
• Molecular Weight: 651.72 g/mol
• Exact Mass: 651.26
• IUPAC Name: N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(2-sulfamoylethylcarbamoylamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide
• SMILES: N#Cc1ccc(CCNC(=O)C2CCN2c2cc(N3CCC(CCNC(=O)NCCS(N)(=O)=O)CC3)nc(C(F)(F)F)n2)cc1
• InChI: InChI=1S/C28H36F3N9O4S/c29-28(30,31)26-37-23(39-13-7-20(8-14-39)6-11-35-27(42)36-12-16-45(33,43)44)17-24(38-26)40-15-9-22(40)25(41)34-10-5-19-1-3-21(18-32)4-2-19/h1-4,17,20,22H,5-16H2,(H,34,41)(H2,33,43,44)(H2,35,36,42)
• InChIKey: QMOSZPOAAHQHJL-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 186.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.72
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(2-sulfamoylethylcarbamoylamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide?

The IUPAC name of N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(2-sulfamoylethylcarbamoylamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide (CID 146217787) is N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(2-sulfamoylethylcarbamoylamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide.

What is the SMILES notation for N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(2-sulfamoylethylcarbamoylamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide?

The canonical SMILES for N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(2-sulfamoylethylcarbamoylamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide is N#Cc1ccc(CCNC(=O)C2CCN2c2cc(N3CCC(CCNC(=O)NCCS(N)(=O)=O)CC3)nc(C(F)(F)F)n2)cc1.

What is the InChIKey of N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(2-sulfamoylethylcarbamoylamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide?

The InChIKey is QMOSZPOAAHQHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N9O4S/c29-28(30,31)26-37-23(39-13-7-20(8-14-39)6-11-35-27(42)36-12-16-45(33,43)44)17-24(38-26)40-15-9-22(40)25(41)34-10-5-19-1-3-21(18-32)4-2-19/h1-4,17,20,22H,5-16H2,(H,34,41)(H2,33,43,44)(H2,35,36,42).

What are the key properties of N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(2-sulfamoylethylcarbamoylamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide?

N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(2-sulfamoylethylcarbamoylamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide has a molecular weight of 651.72 g/mol, XLogP of 1.50, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(2-sulfamoylethylcarbamoylamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide is sourced from PubChem (CID 146217787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).