1-[4-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethyl]piperidin-1-yl]-5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-2H-pyridine-3-carboxylic acid

C35H43F3N4O8 — CID 67854848

About 1-[4-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethyl]piperidin-1-yl]-5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-2H-pyridine-3-carboxylic acid

1-[4-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethyl]piperidin-1-yl]-5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-2H-pyridine-3-carboxylic acid (PubChem CID 67854848) has the molecular formula C35H43F3N4O8 and a molecular weight of 704.74 g/mol. Its IUPAC name is 1-[4-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethyl]piperidin-1-yl]-5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-2H-pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethyl]piperidin-1-yl]-5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-2H-pyridine-3-carboxylic acid
• PubChem CID: 67854848
• Molecular Formula: C35H43F3N4O8
• Molecular Weight: 704.74 g/mol
• Exact Mass: 704.30
• IUPAC Name: 1-[4-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethyl]piperidin-1-yl]-5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-2H-pyridine-3-carboxylic acid
• SMILES: COC(=O)C1=C(C(F)(F)F)N(N2CCC(CCc3ccc(OCC(O)CNC(C)C)cc3)CC2)C(C)C(C(=O)O)=C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C35H43F3N4O8/c1-21(2)39-19-27(43)20-50-28-12-10-23(11-13-28)8-9-24-14-16-40(17-15-24)41-22(3)29(33(44)45)30(25-6-5-7-26(18-25)42(47)48)31(34(46)49-4)32(41)35(36,37)38/h5-7,10-13,18,21-22,24,27,39,43H,8-9,14-17,19-20H2,1-4H3,(H,44,45)
• InChIKey: WJCAAHGXKBHJJA-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 154.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.74
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethyl]piperidin-1-yl]-5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-2H-pyridine-3-carboxylic acid?

The IUPAC name of 1-[4-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethyl]piperidin-1-yl]-5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-2H-pyridine-3-carboxylic acid (CID 67854848) is 1-[4-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethyl]piperidin-1-yl]-5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-2H-pyridine-3-carboxylic acid.

What is the SMILES notation for 1-[4-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethyl]piperidin-1-yl]-5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-2H-pyridine-3-carboxylic acid?

The canonical SMILES for 1-[4-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethyl]piperidin-1-yl]-5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-2H-pyridine-3-carboxylic acid is COC(=O)C1=C(C(F)(F)F)N(N2CCC(CCc3ccc(OCC(O)CNC(C)C)cc3)CC2)C(C)C(C(=O)O)=C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 1-[4-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethyl]piperidin-1-yl]-5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-2H-pyridine-3-carboxylic acid?

The InChIKey is WJCAAHGXKBHJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43F3N4O8/c1-21(2)39-19-27(43)20-50-28-12-10-23(11-13-28)8-9-24-14-16-40(17-15-24)41-22(3)29(33(44)45)30(25-6-5-7-26(18-25)42(47)48)31(34(46)49-4)32(41)35(36,37)38/h5-7,10-13,18,21-22,24,27,39,43H,8-9,14-17,19-20H2,1-4H3,(H,44,45).

What are the key properties of 1-[4-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethyl]piperidin-1-yl]-5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-2H-pyridine-3-carboxylic acid?

1-[4-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethyl]piperidin-1-yl]-5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-2H-pyridine-3-carboxylic acid has a molecular weight of 704.74 g/mol, XLogP of 5.12, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethyl]piperidin-1-yl]-5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 67854848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).