(3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(3-cyclohexyl-4-methylpiperidin-2-yl)methyl]bicyclo[2.1.1]hexane-1-carboxamide

C28H39ClFN3O3 — CID 167012151

About (3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(3-cyclohexyl-4-methylpiperidin-2-yl)methyl]bicyclo[2.1.1]hexane-1-carboxamide

(3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(3-cyclohexyl-4-methylpiperidin-2-yl)methyl]bicyclo[2.1.1]hexane-1-carboxamide (PubChem CID 167012151) has the molecular formula C28H39ClFN3O3 and a molecular weight of 520.09 g/mol. Its IUPAC name is (3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(3-cyclohexyl-4-methylpiperidin-2-yl)methyl]bicyclo[2.1.1]hexane-1-carboxamide.

Molecular Properties

• Compound Name: (3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(3-cyclohexyl-4-methylpiperidin-2-yl)methyl]bicyclo[2.1.1]hexane-1-carboxamide
• PubChem CID: 167012151
• Molecular Formula: C28H39ClFN3O3
• Molecular Weight: 520.09 g/mol
• Exact Mass: 519.27
• IUPAC Name: (3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(3-cyclohexyl-4-methylpiperidin-2-yl)methyl]bicyclo[2.1.1]hexane-1-carboxamide
• SMILES: CC1CCNC(CNC(=O)C23CC(C2)[C@@H](NC(=O)COc2ccc(Cl)c(F)c2)C3)C1C1CCCCC1
• InChI: InChI=1S/C28H39ClFN3O3/c1-17-9-10-31-24(26(17)18-5-3-2-4-6-18)15-32-27(35)28-12-19(13-28)23(14-28)33-25(34)16-36-20-7-8-21(29)22(30)11-20/h7-8,11,17-19,23-24,26,31H,2-6,9-10,12-16H2,1H3,(H,32,35)(H,33,34)/t17?,19?,23-,24?,26?,28?/m0/s1
• InChIKey: DLQGXFNFLGPMJZ-IFPYSTBFSA-N
• XLogP: 4.45
• TPSA: 79.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.09
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(3-cyclohexyl-4-methylpiperidin-2-yl)methyl]bicyclo[2.1.1]hexane-1-carboxamide?

The IUPAC name of (3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(3-cyclohexyl-4-methylpiperidin-2-yl)methyl]bicyclo[2.1.1]hexane-1-carboxamide (CID 167012151) is (3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(3-cyclohexyl-4-methylpiperidin-2-yl)methyl]bicyclo[2.1.1]hexane-1-carboxamide.

What is the SMILES notation for (3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(3-cyclohexyl-4-methylpiperidin-2-yl)methyl]bicyclo[2.1.1]hexane-1-carboxamide?

The canonical SMILES for (3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(3-cyclohexyl-4-methylpiperidin-2-yl)methyl]bicyclo[2.1.1]hexane-1-carboxamide is CC1CCNC(CNC(=O)C23CC(C2)[C@@H](NC(=O)COc2ccc(Cl)c(F)c2)C3)C1C1CCCCC1.

What is the InChIKey of (3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(3-cyclohexyl-4-methylpiperidin-2-yl)methyl]bicyclo[2.1.1]hexane-1-carboxamide?

The InChIKey is DLQGXFNFLGPMJZ-IFPYSTBFSA-N. The full InChI is InChI=1S/C28H39ClFN3O3/c1-17-9-10-31-24(26(17)18-5-3-2-4-6-18)15-32-27(35)28-12-19(13-28)23(14-28)33-25(34)16-36-20-7-8-21(29)22(30)11-20/h7-8,11,17-19,23-24,26,31H,2-6,9-10,12-16H2,1H3,(H,32,35)(H,33,34)/t17?,19?,23-,24?,26?,28?/m0/s1.

What are the key properties of (3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(3-cyclohexyl-4-methylpiperidin-2-yl)methyl]bicyclo[2.1.1]hexane-1-carboxamide?

(3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(3-cyclohexyl-4-methylpiperidin-2-yl)methyl]bicyclo[2.1.1]hexane-1-carboxamide has a molecular weight of 520.09 g/mol, XLogP of 4.45, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(3-cyclohexyl-4-methylpiperidin-2-yl)methyl]bicyclo[2.1.1]hexane-1-carboxamide is sourced from PubChem (CID 167012151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).