3-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenyl]naphthalen-1-yl]propanoic acid;fluoroform;1-(2-fluoro-6-methyl-4-morpholin-4-ylphenyl)ethenamine

C40H45F6N3O4 — CID 177032919

About 3-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenyl]naphthalen-1-yl]propanoic acid;fluoroform;1-(2-fluoro-6-methyl-4-morpholin-4-ylphenyl)ethenamine

3-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenyl]naphthalen-1-yl]propanoic acid;fluoroform;1-(2-fluoro-6-methyl-4-morpholin-4-ylphenyl)ethenamine (PubChem CID 177032919) has the molecular formula C40H45F6N3O4 and a molecular weight of 745.81 g/mol. Its IUPAC name is 3-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenyl]naphthalen-1-yl]propanoic acid;fluoroform;1-(2-fluoro-6-methyl-4-morpholin-4-ylphenyl)ethenamine.

Molecular Properties

• Compound Name: 3-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenyl]naphthalen-1-yl]propanoic acid;fluoroform;1-(2-fluoro-6-methyl-4-morpholin-4-ylphenyl)ethenamine
• PubChem CID: 177032919
• Molecular Formula: C40H45F6N3O4
• Molecular Weight: 745.81 g/mol
• Exact Mass: 745.33
• IUPAC Name: 3-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenyl]naphthalen-1-yl]propanoic acid;fluoroform;1-(2-fluoro-6-methyl-4-morpholin-4-ylphenyl)ethenamine
• SMILES: C=C(N)c1c(C)cc(N2CCOCC2)cc1F.COc1ccc(CN2CCC(F)(F)CC2)cc1-c1cccc2c(CCC(=O)O)cccc12.FC(F)F
• InChI: InChI=1S/C26H27F2NO3.C13H17FN2O.CHF3/c1-32-24-10-8-18(17-29-14-12-26(27,28)13-15-29)16-23(24)22-7-3-5-20-19(9-11-25(30)31)4-2-6-21(20)22;1-9-7-11(16-3-5-17-6-4-16)8-12(14)13(9)10(2)15;2-1(3)4/h2-8,10,16H,9,11-15,17H2,1H3,(H,30,31);7-8H,2-6,15H2,1H3;1H
• InChIKey: JJNUTUYOJJWPCO-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 88.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.81
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenyl]naphthalen-1-yl]propanoic acid;fluoroform;1-(2-fluoro-6-methyl-4-morpholin-4-ylphenyl)ethenamine?

The IUPAC name of 3-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenyl]naphthalen-1-yl]propanoic acid;fluoroform;1-(2-fluoro-6-methyl-4-morpholin-4-ylphenyl)ethenamine (CID 177032919) is 3-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenyl]naphthalen-1-yl]propanoic acid;fluoroform;1-(2-fluoro-6-methyl-4-morpholin-4-ylphenyl)ethenamine.

What is the SMILES notation for 3-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenyl]naphthalen-1-yl]propanoic acid;fluoroform;1-(2-fluoro-6-methyl-4-morpholin-4-ylphenyl)ethenamine?

The canonical SMILES for 3-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenyl]naphthalen-1-yl]propanoic acid;fluoroform;1-(2-fluoro-6-methyl-4-morpholin-4-ylphenyl)ethenamine is C=C(N)c1c(C)cc(N2CCOCC2)cc1F.COc1ccc(CN2CCC(F)(F)CC2)cc1-c1cccc2c(CCC(=O)O)cccc12.FC(F)F.

What is the InChIKey of 3-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenyl]naphthalen-1-yl]propanoic acid;fluoroform;1-(2-fluoro-6-methyl-4-morpholin-4-ylphenyl)ethenamine?

The InChIKey is JJNUTUYOJJWPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2NO3.C13H17FN2O.CHF3/c1-32-24-10-8-18(17-29-14-12-26(27,28)13-15-29)16-23(24)22-7-3-5-20-19(9-11-25(30)31)4-2-6-21(20)22;1-9-7-11(16-3-5-17-6-4-16)8-12(14)13(9)10(2)15;2-1(3)4/h2-8,10,16H,9,11-15,17H2,1H3,(H,30,31);7-8H,2-6,15H2,1H3;1H.

What are the key properties of 3-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenyl]naphthalen-1-yl]propanoic acid;fluoroform;1-(2-fluoro-6-methyl-4-morpholin-4-ylphenyl)ethenamine?

3-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenyl]naphthalen-1-yl]propanoic acid;fluoroform;1-(2-fluoro-6-methyl-4-morpholin-4-ylphenyl)ethenamine has a molecular weight of 745.81 g/mol, XLogP of 8.84, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenyl]naphthalen-1-yl]propanoic acid;fluoroform;1-(2-fluoro-6-methyl-4-morpholin-4-ylphenyl)ethenamine is sourced from PubChem (CID 177032919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).