(2S)-2-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1-(2-fluoropropyl)piperidin-4-yl]methyl-methylamino]-3-[5-[4-[(4-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid

C41H53F4N3O4 — CID 177032832

About (2S)-2-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1-(2-fluoropropyl)piperidin-4-yl]methyl-methylamino]-3-[5-[4-[(4-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid

(2S)-2-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1-(2-fluoropropyl)piperidin-4-yl]methyl-methylamino]-3-[5-[4-[(4-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid (PubChem CID 177032832) has the molecular formula C41H53F4N3O4 and a molecular weight of 727.88 g/mol. Its IUPAC name is (2S)-2-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1-(2-fluoropropyl)piperidin-4-yl]methyl-methylamino]-3-[5-[4-[(4-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1-(2-fluoropropyl)piperidin-4-yl]methyl-methylamino]-3-[5-[4-[(4-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
• PubChem CID: 177032832
• Molecular Formula: C41H53F4N3O4
• Molecular Weight: 727.88 g/mol
• Exact Mass: 727.40
• IUPAC Name: (2S)-2-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1-(2-fluoropropyl)piperidin-4-yl]methyl-methylamino]-3-[5-[4-[(4-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
• SMILES: C=C(C)C(F)(F)C1(CN(C)[C@@H](Cc2cccc3c(-c4c(OC)cc(CN5CCC(F)CC5)cc4OC)cccc23)C(=O)O)CCN(CC(C)F)CC1
• InChI: InChI=1S/C41H53F4N3O4/c1-27(2)41(44,45)40(15-19-48(20-16-40)24-28(3)42)26-46(4)35(39(49)50)23-30-9-7-11-33-32(30)10-8-12-34(33)38-36(51-5)21-29(22-37(38)52-6)25-47-17-13-31(43)14-18-47/h7-12,21-22,28,31,35H,1,13-20,23-26H2,2-6H3,(H,49,50)/t28?,35-/m0/s1
• InChIKey: QNIZDXFRVOKDDY-DEGOBNMZSA-N
• XLogP: 8.04
• TPSA: 65.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.88
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1-(2-fluoropropyl)piperidin-4-yl]methyl-methylamino]-3-[5-[4-[(4-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid?

The IUPAC name of (2S)-2-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1-(2-fluoropropyl)piperidin-4-yl]methyl-methylamino]-3-[5-[4-[(4-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid (CID 177032832) is (2S)-2-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1-(2-fluoropropyl)piperidin-4-yl]methyl-methylamino]-3-[5-[4-[(4-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid.

What is the SMILES notation for (2S)-2-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1-(2-fluoropropyl)piperidin-4-yl]methyl-methylamino]-3-[5-[4-[(4-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid?

The canonical SMILES for (2S)-2-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1-(2-fluoropropyl)piperidin-4-yl]methyl-methylamino]-3-[5-[4-[(4-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid is C=C(C)C(F)(F)C1(CN(C)[C@@H](Cc2cccc3c(-c4c(OC)cc(CN5CCC(F)CC5)cc4OC)cccc23)C(=O)O)CCN(CC(C)F)CC1.

What is the InChIKey of (2S)-2-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1-(2-fluoropropyl)piperidin-4-yl]methyl-methylamino]-3-[5-[4-[(4-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid?

The InChIKey is QNIZDXFRVOKDDY-DEGOBNMZSA-N. The full InChI is InChI=1S/C41H53F4N3O4/c1-27(2)41(44,45)40(15-19-48(20-16-40)24-28(3)42)26-46(4)35(39(49)50)23-30-9-7-11-33-32(30)10-8-12-34(33)38-36(51-5)21-29(22-37(38)52-6)25-47-17-13-31(43)14-18-47/h7-12,21-22,28,31,35H,1,13-20,23-26H2,2-6H3,(H,49,50)/t28?,35-/m0/s1.

What are the key properties of (2S)-2-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1-(2-fluoropropyl)piperidin-4-yl]methyl-methylamino]-3-[5-[4-[(4-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid?

(2S)-2-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1-(2-fluoropropyl)piperidin-4-yl]methyl-methylamino]-3-[5-[4-[(4-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid has a molecular weight of 727.88 g/mol, XLogP of 8.04, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1-(2-fluoropropyl)piperidin-4-yl]methyl-methylamino]-3-[5-[4-[(4-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 177032832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).