1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-[4-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperazin-1-yl]propyl nitrate;methanol

C34H55F3N4O6 — CID 143381377

About 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-[4-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperazin-1-yl]propyl nitrate;methanol

1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-[4-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperazin-1-yl]propyl nitrate;methanol (PubChem CID 143381377) has the molecular formula C34H55F3N4O6 and a molecular weight of 672.83 g/mol. Its IUPAC name is 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-[4-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperazin-1-yl]propyl nitrate;methanol.

Molecular Properties

• Compound Name: 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-[4-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperazin-1-yl]propyl nitrate;methanol
• PubChem CID: 143381377
• Molecular Formula: C34H55F3N4O6
• Molecular Weight: 672.83 g/mol
• Exact Mass: 672.41
• IUPAC Name: 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-[4-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperazin-1-yl]propyl nitrate;methanol
• SMILES: C/C=C\CCCC(=O)NCCCN1CCN(CCCO[N+](=O)[O-])CC1.CO.FC(F)(F)c1cccc(OCC/C=C/C2CCCC2)c1
• InChI: InChI=1S/C17H32N4O4.C16H19F3O.CH4O/c1-2-3-4-5-8-17(22)18-9-6-10-19-12-14-20(15-13-19)11-7-16-25-21(23)24;17-16(18,19)14-9-5-10-15(12-14)20-11-4-3-8-13-6-1-2-7-13;1-2/h2-3H,4-16H2,1H3,(H,18,22);3,5,8-10,12-13H,1-2,4,6-7,11H2;2H,1H3/b3-2-;8-3+
• InChIKey: NGYNYNZRDNWXPJ-LGTLDFEESA-N
• XLogP: 6.28
• TPSA: 117.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.83
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-[4-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperazin-1-yl]propyl nitrate;methanol?

The IUPAC name of 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-[4-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperazin-1-yl]propyl nitrate;methanol (CID 143381377) is 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-[4-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperazin-1-yl]propyl nitrate;methanol.

What is the SMILES notation for 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-[4-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperazin-1-yl]propyl nitrate;methanol?

The canonical SMILES for 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-[4-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperazin-1-yl]propyl nitrate;methanol is C/C=C\CCCC(=O)NCCCN1CCN(CCCO[N+](=O)[O-])CC1.CO.FC(F)(F)c1cccc(OCC/C=C/C2CCCC2)c1.

What is the InChIKey of 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-[4-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperazin-1-yl]propyl nitrate;methanol?

The InChIKey is NGYNYNZRDNWXPJ-LGTLDFEESA-N. The full InChI is InChI=1S/C17H32N4O4.C16H19F3O.CH4O/c1-2-3-4-5-8-17(22)18-9-6-10-19-12-14-20(15-13-19)11-7-16-25-21(23)24;17-16(18,19)14-9-5-10-15(12-14)20-11-4-3-8-13-6-1-2-7-13;1-2/h2-3H,4-16H2,1H3,(H,18,22);3,5,8-10,12-13H,1-2,4,6-7,11H2;2H,1H3/b3-2-;8-3+;.

What are the key properties of 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-[4-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperazin-1-yl]propyl nitrate;methanol?

1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-[4-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperazin-1-yl]propyl nitrate;methanol has a molecular weight of 672.83 g/mol, XLogP of 6.28, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-[4-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperazin-1-yl]propyl nitrate;methanol is sourced from PubChem (CID 143381377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).