(Z)-3-[3-(1-aminoethenyl)-2-fluoro-4-methylphenyl]-4-iminopent-2-en-2-amine;3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid

C41H47F3N4O4 — CID 177032720

About (Z)-3-[3-(1-aminoethenyl)-2-fluoro-4-methylphenyl]-4-iminopent-2-en-2-amine;3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid

(Z)-3-[3-(1-aminoethenyl)-2-fluoro-4-methylphenyl]-4-iminopent-2-en-2-amine;3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid (PubChem CID 177032720) has the molecular formula C41H47F3N4O4 and a molecular weight of 716.84 g/mol. Its IUPAC name is (Z)-3-[3-(1-aminoethenyl)-2-fluoro-4-methylphenyl]-4-iminopent-2-en-2-amine;3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (Z)-3-[3-(1-aminoethenyl)-2-fluoro-4-methylphenyl]-4-iminopent-2-en-2-amine;3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
• PubChem CID: 177032720
• Molecular Formula: C41H47F3N4O4
• Molecular Weight: 716.84 g/mol
• Exact Mass: 716.35
• IUPAC Name: (Z)-3-[3-(1-aminoethenyl)-2-fluoro-4-methylphenyl]-4-iminopent-2-en-2-amine;3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
• SMILES: COc1ccc(CN2CCC(F)(F)CC2)c(OC)c1-c1cccc2c(CCC(=O)O)cccc12.[H]/N=C(C)/C(=C(/C)N)c1ccc(C)c(C(=C)N)c1F
• InChI: InChI=1S/C27H29F2NO4.C14H18FN3/c1-33-23-11-9-19(17-30-15-13-27(28,29)14-16-30)26(34-2)25(23)22-8-4-6-20-18(10-12-24(31)32)5-3-7-21(20)22;1-7-5-6-11(13(9(3)17)10(4)18)14(15)12(7)8(2)16/h3-9,11H,10,12-17H2,1-2H3,(H,31,32);5-6,17H,2,16,18H2,1,3-4H3/b;13-10+,17-9+
• InChIKey: PLRDELRPTGAVOW-BQVNLDHLSA-N
• XLogP: 8.57
• TPSA: 134.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.84
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-(1-aminoethenyl)-2-fluoro-4-methylphenyl]-4-iminopent-2-en-2-amine;3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid?

The IUPAC name of (Z)-3-[3-(1-aminoethenyl)-2-fluoro-4-methylphenyl]-4-iminopent-2-en-2-amine;3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid (CID 177032720) is (Z)-3-[3-(1-aminoethenyl)-2-fluoro-4-methylphenyl]-4-iminopent-2-en-2-amine;3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid.

What is the SMILES notation for (Z)-3-[3-(1-aminoethenyl)-2-fluoro-4-methylphenyl]-4-iminopent-2-en-2-amine;3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid?

The canonical SMILES for (Z)-3-[3-(1-aminoethenyl)-2-fluoro-4-methylphenyl]-4-iminopent-2-en-2-amine;3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid is COc1ccc(CN2CCC(F)(F)CC2)c(OC)c1-c1cccc2c(CCC(=O)O)cccc12.[H]/N=C(C)/C(=C(/C)N)c1ccc(C)c(C(=C)N)c1F.

What is the InChIKey of (Z)-3-[3-(1-aminoethenyl)-2-fluoro-4-methylphenyl]-4-iminopent-2-en-2-amine;3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid?

The InChIKey is PLRDELRPTGAVOW-BQVNLDHLSA-N. The full InChI is InChI=1S/C27H29F2NO4.C14H18FN3/c1-33-23-11-9-19(17-30-15-13-27(28,29)14-16-30)26(34-2)25(23)22-8-4-6-20-18(10-12-24(31)32)5-3-7-21(20)22;1-7-5-6-11(13(9(3)17)10(4)18)14(15)12(7)8(2)16/h3-9,11H,10,12-17H2,1-2H3,(H,31,32);5-6,17H,2,16,18H2,1,3-4H3/b;13-10+,17-9+.

What are the key properties of (Z)-3-[3-(1-aminoethenyl)-2-fluoro-4-methylphenyl]-4-iminopent-2-en-2-amine;3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid?

(Z)-3-[3-(1-aminoethenyl)-2-fluoro-4-methylphenyl]-4-iminopent-2-en-2-amine;3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid has a molecular weight of 716.84 g/mol, XLogP of 8.57, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-(1-aminoethenyl)-2-fluoro-4-methylphenyl]-4-iminopent-2-en-2-amine;3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 177032720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).