2-[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]-N-[2-[(1-cyanocyclopropyl)methylamino]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide

C32H30ClF3N8O3 — CID 167003587

About 2-[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]-N-[2-[(1-cyanocyclopropyl)methylamino]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide

2-[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]-N-[2-[(1-cyanocyclopropyl)methylamino]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide (PubChem CID 167003587) has the molecular formula C32H30ClF3N8O3 and a molecular weight of 667.09 g/mol. Its IUPAC name is 2-[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]-N-[2-[(1-cyanocyclopropyl)methylamino]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]-N-[2-[(1-cyanocyclopropyl)methylamino]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
• PubChem CID: 167003587
• Molecular Formula: C32H30ClF3N8O3
• Molecular Weight: 667.09 g/mol
• Exact Mass: 666.21
• IUPAC Name: 2-[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]-N-[2-[(1-cyanocyclopropyl)methylamino]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
• SMILES: N#CC1(CNc2ccc(-c3noc(C(F)(F)F)n3)cc2NC(=O)CN2CCC(Oc3ccnc(Cc4ccc(Cl)cc4)n3)CC2)CC1
• InChI: InChI=1S/C32H30ClF3N8O3/c33-22-4-1-20(2-5-22)15-26-38-12-7-28(41-26)46-23-8-13-44(14-9-23)17-27(45)40-25-16-21(29-42-30(47-43-29)32(34,35)36)3-6-24(25)39-19-31(18-37)10-11-31/h1-7,12,16,23,39H,8-11,13-15,17,19H2,(H,40,45)
• InChIKey: CEJCZMLPVJQRRH-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 142.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.09
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]-N-[2-[(1-cyanocyclopropyl)methylamino]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide?

The IUPAC name of 2-[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]-N-[2-[(1-cyanocyclopropyl)methylamino]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide (CID 167003587) is 2-[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]-N-[2-[(1-cyanocyclopropyl)methylamino]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide.

What is the SMILES notation for 2-[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]-N-[2-[(1-cyanocyclopropyl)methylamino]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide?

The canonical SMILES for 2-[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]-N-[2-[(1-cyanocyclopropyl)methylamino]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide is N#CC1(CNc2ccc(-c3noc(C(F)(F)F)n3)cc2NC(=O)CN2CCC(Oc3ccnc(Cc4ccc(Cl)cc4)n3)CC2)CC1.

What is the InChIKey of 2-[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]-N-[2-[(1-cyanocyclopropyl)methylamino]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide?

The InChIKey is CEJCZMLPVJQRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClF3N8O3/c33-22-4-1-20(2-5-22)15-26-38-12-7-28(41-26)46-23-8-13-44(14-9-23)17-27(45)40-25-16-21(29-42-30(47-43-29)32(34,35)36)3-6-24(25)39-19-31(18-37)10-11-31/h1-7,12,16,23,39H,8-11,13-15,17,19H2,(H,40,45).

What are the key properties of 2-[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]-N-[2-[(1-cyanocyclopropyl)methylamino]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide?

2-[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]-N-[2-[(1-cyanocyclopropyl)methylamino]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide has a molecular weight of 667.09 g/mol, XLogP of 5.99, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]-N-[2-[(1-cyanocyclopropyl)methylamino]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide is sourced from PubChem (CID 167003587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).