3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-cyano-5-cycloheptylpiperidin-3-yl)methyl]bicyclo[2.1.1]hexane-1-carboxamide

C29H38ClFN4O3 — CID 167012459

About 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-cyano-5-cycloheptylpiperidin-3-yl)methyl]bicyclo[2.1.1]hexane-1-carboxamide

3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-cyano-5-cycloheptylpiperidin-3-yl)methyl]bicyclo[2.1.1]hexane-1-carboxamide (PubChem CID 167012459) has the molecular formula C29H38ClFN4O3 and a molecular weight of 545.10 g/mol. Its IUPAC name is 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-cyano-5-cycloheptylpiperidin-3-yl)methyl]bicyclo[2.1.1]hexane-1-carboxamide.

Molecular Properties

• Compound Name: 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-cyano-5-cycloheptylpiperidin-3-yl)methyl]bicyclo[2.1.1]hexane-1-carboxamide
• PubChem CID: 167012459
• Molecular Formula: C29H38ClFN4O3
• Molecular Weight: 545.10 g/mol
• Exact Mass: 544.26
• IUPAC Name: 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-cyano-5-cycloheptylpiperidin-3-yl)methyl]bicyclo[2.1.1]hexane-1-carboxamide
• SMILES: N#CC1NCC(CNC(=O)C23CC(C2)C(NC(=O)COc2ccc(Cl)c(F)c2)C3)CC1C1CCCCCC1
• InChI: InChI=1S/C29H38ClFN4O3/c30-23-8-7-21(10-24(23)31)38-17-27(36)35-25-13-29(11-20(25)12-29)28(37)34-16-18-9-22(26(14-32)33-15-18)19-5-3-1-2-4-6-19/h7-8,10,18-20,22,25-26,33H,1-6,9,11-13,15-17H2,(H,34,37)(H,35,36)
• InChIKey: ZFOMXDNRYBINQF-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 103.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.10
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-cyano-5-cycloheptylpiperidin-3-yl)methyl]bicyclo[2.1.1]hexane-1-carboxamide?

The IUPAC name of 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-cyano-5-cycloheptylpiperidin-3-yl)methyl]bicyclo[2.1.1]hexane-1-carboxamide (CID 167012459) is 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-cyano-5-cycloheptylpiperidin-3-yl)methyl]bicyclo[2.1.1]hexane-1-carboxamide.

What is the SMILES notation for 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-cyano-5-cycloheptylpiperidin-3-yl)methyl]bicyclo[2.1.1]hexane-1-carboxamide?

The canonical SMILES for 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-cyano-5-cycloheptylpiperidin-3-yl)methyl]bicyclo[2.1.1]hexane-1-carboxamide is N#CC1NCC(CNC(=O)C23CC(C2)C(NC(=O)COc2ccc(Cl)c(F)c2)C3)CC1C1CCCCCC1.

What is the InChIKey of 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-cyano-5-cycloheptylpiperidin-3-yl)methyl]bicyclo[2.1.1]hexane-1-carboxamide?

The InChIKey is ZFOMXDNRYBINQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClFN4O3/c30-23-8-7-21(10-24(23)31)38-17-27(36)35-25-13-29(11-20(25)12-29)28(37)34-16-18-9-22(26(14-32)33-15-18)19-5-3-1-2-4-6-19/h7-8,10,18-20,22,25-26,33H,1-6,9,11-13,15-17H2,(H,34,37)(H,35,36).

What are the key properties of 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-cyano-5-cycloheptylpiperidin-3-yl)methyl]bicyclo[2.1.1]hexane-1-carboxamide?

3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-cyano-5-cycloheptylpiperidin-3-yl)methyl]bicyclo[2.1.1]hexane-1-carboxamide has a molecular weight of 545.10 g/mol, XLogP of 4.35, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-cyano-5-cycloheptylpiperidin-3-yl)methyl]bicyclo[2.1.1]hexane-1-carboxamide is sourced from PubChem (CID 167012459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).