3-[4-[1-[6-(azetidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]propane-1-sulfonic acid;N-[2-(4-cyanophenyl)ethyl]formamide;ethane

C32H46F3N7O5S — CID 145433621

About 3-[4-[1-[6-(azetidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]propane-1-sulfonic acid;N-[2-(4-cyanophenyl)ethyl]formamide;ethane

3-[4-[1-[6-(azetidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]propane-1-sulfonic acid;N-[2-(4-cyanophenyl)ethyl]formamide;ethane (PubChem CID 145433621) has the molecular formula C32H46F3N7O5S and a molecular weight of 697.83 g/mol. Its IUPAC name is 3-[4-[1-[6-(azetidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]propane-1-sulfonic acid;N-[2-(4-cyanophenyl)ethyl]formamide;ethane.

Molecular Properties

• Compound Name: 3-[4-[1-[6-(azetidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]propane-1-sulfonic acid;N-[2-(4-cyanophenyl)ethyl]formamide;ethane
• PubChem CID: 145433621
• Molecular Formula: C32H46F3N7O5S
• Molecular Weight: 697.83 g/mol
• Exact Mass: 697.32
• IUPAC Name: 3-[4-[1-[6-(azetidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]propane-1-sulfonic acid;N-[2-(4-cyanophenyl)ethyl]formamide;ethane
• SMILES: CC.N#Cc1ccc(CCNC=O)cc1.O=C(CCCC1CCN(c2cc(N3CCC3)nc(C(F)(F)F)n2)CC1)NCCCS(=O)(=O)O
• InChI: InChI=1S/C20H30F3N5O4S.C10H10N2O.C2H6/c21-20(22,23)19-25-16(27-9-3-10-27)14-17(26-19)28-11-6-15(7-12-28)4-1-5-18(29)24-8-2-13-33(30,31)32;11-7-10-3-1-9(2-4-10)5-6-12-8-13;1-2/h14-15H,1-13H2,(H,24,29)(H,30,31,32);1-4,8H,5-6H2,(H,12,13);1-2H3
• InChIKey: YPPKJUOMKYQDCB-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 168.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	697.83
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[6-(azetidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]propane-1-sulfonic acid;N-[2-(4-cyanophenyl)ethyl]formamide;ethane?

The IUPAC name of 3-[4-[1-[6-(azetidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]propane-1-sulfonic acid;N-[2-(4-cyanophenyl)ethyl]formamide;ethane (CID 145433621) is 3-[4-[1-[6-(azetidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]propane-1-sulfonic acid;N-[2-(4-cyanophenyl)ethyl]formamide;ethane.

What is the SMILES notation for 3-[4-[1-[6-(azetidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]propane-1-sulfonic acid;N-[2-(4-cyanophenyl)ethyl]formamide;ethane?

The canonical SMILES for 3-[4-[1-[6-(azetidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]propane-1-sulfonic acid;N-[2-(4-cyanophenyl)ethyl]formamide;ethane is CC.N#Cc1ccc(CCNC=O)cc1.O=C(CCCC1CCN(c2cc(N3CCC3)nc(C(F)(F)F)n2)CC1)NCCCS(=O)(=O)O.

What is the InChIKey of 3-[4-[1-[6-(azetidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]propane-1-sulfonic acid;N-[2-(4-cyanophenyl)ethyl]formamide;ethane?

The InChIKey is YPPKJUOMKYQDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3N5O4S.C10H10N2O.C2H6/c21-20(22,23)19-25-16(27-9-3-10-27)14-17(26-19)28-11-6-15(7-12-28)4-1-5-18(29)24-8-2-13-33(30,31)32;11-7-10-3-1-9(2-4-10)5-6-12-8-13;1-2/h14-15H,1-13H2,(H,24,29)(H,30,31,32);1-4,8H,5-6H2,(H,12,13);1-2H3.

What are the key properties of 3-[4-[1-[6-(azetidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]propane-1-sulfonic acid;N-[2-(4-cyanophenyl)ethyl]formamide;ethane?

3-[4-[1-[6-(azetidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]propane-1-sulfonic acid;N-[2-(4-cyanophenyl)ethyl]formamide;ethane has a molecular weight of 697.83 g/mol, XLogP of 4.36, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[6-(azetidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]propane-1-sulfonic acid;N-[2-(4-cyanophenyl)ethyl]formamide;ethane is sourced from PubChem (CID 145433621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).