4-cycloheptyl-N-[3-[[2-(3,4-dichlorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]piperidine-3-carboxamide

C26H35Cl2N3O3 — CID 138626580

About 4-cycloheptyl-N-[3-[[2-(3,4-dichlorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]piperidine-3-carboxamide

4-cycloheptyl-N-[3-[[2-(3,4-dichlorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]piperidine-3-carboxamide (PubChem CID 138626580) has the molecular formula C26H35Cl2N3O3 and a molecular weight of 508.49 g/mol. Its IUPAC name is 4-cycloheptyl-N-[3-[[2-(3,4-dichlorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 4-cycloheptyl-N-[3-[[2-(3,4-dichlorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]piperidine-3-carboxamide
• PubChem CID: 138626580
• Molecular Formula: C26H35Cl2N3O3
• Molecular Weight: 508.49 g/mol
• Exact Mass: 507.21
• IUPAC Name: 4-cycloheptyl-N-[3-[[2-(3,4-dichlorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]piperidine-3-carboxamide
• SMILES: O=C(COc1ccc(Cl)c(Cl)c1)NC12CC(NC(=O)C3CNCCC3C3CCCCCC3)(C1)C2
• InChI: InChI=1S/C26H35Cl2N3O3/c27-21-8-7-18(11-22(21)28)34-13-23(32)30-25-14-26(15-25,16-25)31-24(33)20-12-29-10-9-19(20)17-5-3-1-2-4-6-17/h7-8,11,17,19-20,29H,1-6,9-10,12-16H2,(H,30,32)(H,31,33)
• InChIKey: GJJBXLIUBNUXPV-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 79.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.49
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-cycloheptyl-N-[3-[[2-(3,4-dichlorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]piperidine-3-carboxamide?

The IUPAC name of 4-cycloheptyl-N-[3-[[2-(3,4-dichlorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]piperidine-3-carboxamide (CID 138626580) is 4-cycloheptyl-N-[3-[[2-(3,4-dichlorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]piperidine-3-carboxamide.

What is the SMILES notation for 4-cycloheptyl-N-[3-[[2-(3,4-dichlorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]piperidine-3-carboxamide?

The canonical SMILES for 4-cycloheptyl-N-[3-[[2-(3,4-dichlorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]piperidine-3-carboxamide is O=C(COc1ccc(Cl)c(Cl)c1)NC12CC(NC(=O)C3CNCCC3C3CCCCCC3)(C1)C2.

What is the InChIKey of 4-cycloheptyl-N-[3-[[2-(3,4-dichlorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]piperidine-3-carboxamide?

The InChIKey is GJJBXLIUBNUXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35Cl2N3O3/c27-21-8-7-18(11-22(21)28)34-13-23(32)30-25-14-26(15-25,16-25)31-24(33)20-12-29-10-9-19(20)17-5-3-1-2-4-6-17/h7-8,11,17,19-20,29H,1-6,9-10,12-16H2,(H,30,32)(H,31,33).

What are the key properties of 4-cycloheptyl-N-[3-[[2-(3,4-dichlorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]piperidine-3-carboxamide?

4-cycloheptyl-N-[3-[[2-(3,4-dichlorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]piperidine-3-carboxamide has a molecular weight of 508.49 g/mol, XLogP of 4.48, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cycloheptyl-N-[3-[[2-(3,4-dichlorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]piperidine-3-carboxamide is sourced from PubChem (CID 138626580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).