3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-methyl-3,4-dihydro-2H-chromen-2-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide

C25H26ClFN2O4 — CID 159852424

About 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-methyl-3,4-dihydro-2H-chromen-2-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide

3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-methyl-3,4-dihydro-2H-chromen-2-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 159852424) has the molecular formula C25H26ClFN2O4 and a molecular weight of 472.94 g/mol. Its IUPAC name is 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-methyl-3,4-dihydro-2H-chromen-2-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

• Compound Name: 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-methyl-3,4-dihydro-2H-chromen-2-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide
• PubChem CID: 159852424
• Molecular Formula: C25H26ClFN2O4
• Molecular Weight: 472.94 g/mol
• Exact Mass: 472.16
• IUPAC Name: 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-methyl-3,4-dihydro-2H-chromen-2-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide
• SMILES: Cc1ccc2c(c1)CCC(CNC(=O)C13CC(NC(=O)COc4ccc(Cl)c(F)c4)(C1)C3)O2
• InChI: InChI=1S/C25H26ClFN2O4/c1-15-2-7-21-16(8-15)3-4-18(33-21)10-28-23(31)24-12-25(13-24,14-24)29-22(30)11-32-17-5-6-19(26)20(27)9-17/h2,5-9,18H,3-4,10-14H2,1H3,(H,28,31)(H,29,30)
• InChIKey: JCVDLISLPTYOEO-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.94
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-methyl-3,4-dihydro-2H-chromen-2-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide?

The IUPAC name of 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-methyl-3,4-dihydro-2H-chromen-2-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide (CID 159852424) is 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-methyl-3,4-dihydro-2H-chromen-2-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide.

What is the SMILES notation for 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-methyl-3,4-dihydro-2H-chromen-2-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide?

The canonical SMILES for 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-methyl-3,4-dihydro-2H-chromen-2-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide is Cc1ccc2c(c1)CCC(CNC(=O)C13CC(NC(=O)COc4ccc(Cl)c(F)c4)(C1)C3)O2.

What is the InChIKey of 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-methyl-3,4-dihydro-2H-chromen-2-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide?

The InChIKey is JCVDLISLPTYOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN2O4/c1-15-2-7-21-16(8-15)3-4-18(33-21)10-28-23(31)24-12-25(13-24,14-24)29-22(30)11-32-17-5-6-19(26)20(27)9-17/h2,5-9,18H,3-4,10-14H2,1H3,(H,28,31)(H,29,30).

What are the key properties of 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-methyl-3,4-dihydro-2H-chromen-2-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide?

3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-methyl-3,4-dihydro-2H-chromen-2-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 472.94 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-methyl-3,4-dihydro-2H-chromen-2-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 159852424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).