2-[1-[2-amino-5-(trifluoromethyl)phenyl]piperidin-4-yl]-N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)acetamide

C31H32ClF3N8O — CID 89143993

About 2-[1-[2-amino-5-(trifluoromethyl)phenyl]piperidin-4-yl]-N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)acetamide

2-[1-[2-amino-5-(trifluoromethyl)phenyl]piperidin-4-yl]-N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)acetamide (PubChem CID 89143993) has the molecular formula C31H32ClF3N8O and a molecular weight of 625.10 g/mol. Its IUPAC name is 2-[1-[2-amino-5-(trifluoromethyl)phenyl]piperidin-4-yl]-N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)acetamide.

Molecular Properties

• Compound Name: 2-[1-[2-amino-5-(trifluoromethyl)phenyl]piperidin-4-yl]-N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)acetamide
• PubChem CID: 89143993
• Molecular Formula: C31H32ClF3N8O
• Molecular Weight: 625.10 g/mol
• Exact Mass: 624.23
• IUPAC Name: 2-[1-[2-amino-5-(trifluoromethyl)phenyl]piperidin-4-yl]-N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)acetamide
• SMILES: Nc1ccc(C(F)(F)F)cc1N1CCC(CC(=O)Nc2ccc3cc2CCC2C=NC=C(C2)Nc2ncc(Cl)c(n2)N3)CC1
• InChI: InChI=1S/C31H32ClF3N8O/c32-24-17-38-30-40-23-11-19(15-37-16-23)1-2-20-13-22(39-29(24)42-30)4-6-26(20)41-28(44)12-18-7-9-43(10-8-18)27-14-21(31(33,34)35)3-5-25(27)36/h3-6,13-19H,1-2,7-12,36H2,(H,41,44)(H2,38,39,40,42)
• InChIKey: SLDAVSSDJJNPGL-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 120.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.10
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-amino-5-(trifluoromethyl)phenyl]piperidin-4-yl]-N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)acetamide?

The IUPAC name of 2-[1-[2-amino-5-(trifluoromethyl)phenyl]piperidin-4-yl]-N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)acetamide (CID 89143993) is 2-[1-[2-amino-5-(trifluoromethyl)phenyl]piperidin-4-yl]-N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)acetamide.

What is the SMILES notation for 2-[1-[2-amino-5-(trifluoromethyl)phenyl]piperidin-4-yl]-N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)acetamide?

The canonical SMILES for 2-[1-[2-amino-5-(trifluoromethyl)phenyl]piperidin-4-yl]-N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)acetamide is Nc1ccc(C(F)(F)F)cc1N1CCC(CC(=O)Nc2ccc3cc2CCC2C=NC=C(C2)Nc2ncc(Cl)c(n2)N3)CC1.

What is the InChIKey of 2-[1-[2-amino-5-(trifluoromethyl)phenyl]piperidin-4-yl]-N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)acetamide?

The InChIKey is SLDAVSSDJJNPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClF3N8O/c32-24-17-38-30-40-23-11-19(15-37-16-23)1-2-20-13-22(39-29(24)42-30)4-6-26(20)41-28(44)12-18-7-9-43(10-8-18)27-14-21(31(33,34)35)3-5-25(27)36/h3-6,13-19H,1-2,7-12,36H2,(H,41,44)(H2,38,39,40,42).

What are the key properties of 2-[1-[2-amino-5-(trifluoromethyl)phenyl]piperidin-4-yl]-N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)acetamide?

2-[1-[2-amino-5-(trifluoromethyl)phenyl]piperidin-4-yl]-N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)acetamide has a molecular weight of 625.10 g/mol, XLogP of 7.01, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-amino-5-(trifluoromethyl)phenyl]piperidin-4-yl]-N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)acetamide is sourced from PubChem (CID 89143993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).