(E)-2-(1-methyl-8-propyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-3-[6-(trifluoromethyl)piperidin-2-yl]prop-2-enenitrile

C24H36F3N3O — CID 177321776

About (E)-2-(1-methyl-8-propyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-3-[6-(trifluoromethyl)piperidin-2-yl]prop-2-enenitrile

(E)-2-(1-methyl-8-propyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-3-[6-(trifluoromethyl)piperidin-2-yl]prop-2-enenitrile (PubChem CID 177321776) has the molecular formula C24H36F3N3O and a molecular weight of 439.57 g/mol. Its IUPAC name is (E)-2-(1-methyl-8-propyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-3-[6-(trifluoromethyl)piperidin-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(1-methyl-8-propyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-3-[6-(trifluoromethyl)piperidin-2-yl]prop-2-enenitrile
• PubChem CID: 177321776
• Molecular Formula: C24H36F3N3O
• Molecular Weight: 439.57 g/mol
• Exact Mass: 439.28
• IUPAC Name: (E)-2-(1-methyl-8-propyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-3-[6-(trifluoromethyl)piperidin-2-yl]prop-2-enenitrile
• SMILES: CCCC1CCCC2CCN(C(=O)/C(C#N)=C/C3CCCC(C(F)(F)F)N3)C(C)C2C1
• InChI: InChI=1S/C24H36F3N3O/c1-3-6-17-7-4-8-18-11-12-30(16(2)21(18)13-17)23(31)19(15-28)14-20-9-5-10-22(29-20)24(25,26)27/h14,16-18,20-22,29H,3-13H2,1-2H3/b19-14+
• InChIKey: NXFGLMCHMQUBGJ-XMHGGMMESA-N
• XLogP: 5.35
• TPSA: 56.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.57
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1-methyl-8-propyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-3-[6-(trifluoromethyl)piperidin-2-yl]prop-2-enenitrile?

The IUPAC name of (E)-2-(1-methyl-8-propyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-3-[6-(trifluoromethyl)piperidin-2-yl]prop-2-enenitrile (CID 177321776) is (E)-2-(1-methyl-8-propyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-3-[6-(trifluoromethyl)piperidin-2-yl]prop-2-enenitrile.

What is the SMILES notation for (E)-2-(1-methyl-8-propyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-3-[6-(trifluoromethyl)piperidin-2-yl]prop-2-enenitrile?

The canonical SMILES for (E)-2-(1-methyl-8-propyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-3-[6-(trifluoromethyl)piperidin-2-yl]prop-2-enenitrile is CCCC1CCCC2CCN(C(=O)/C(C#N)=C/C3CCCC(C(F)(F)F)N3)C(C)C2C1.

What is the InChIKey of (E)-2-(1-methyl-8-propyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-3-[6-(trifluoromethyl)piperidin-2-yl]prop-2-enenitrile?

The InChIKey is NXFGLMCHMQUBGJ-XMHGGMMESA-N. The full InChI is InChI=1S/C24H36F3N3O/c1-3-6-17-7-4-8-18-11-12-30(16(2)21(18)13-17)23(31)19(15-28)14-20-9-5-10-22(29-20)24(25,26)27/h14,16-18,20-22,29H,3-13H2,1-2H3/b19-14+.

What are the key properties of (E)-2-(1-methyl-8-propyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-3-[6-(trifluoromethyl)piperidin-2-yl]prop-2-enenitrile?

(E)-2-(1-methyl-8-propyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-3-[6-(trifluoromethyl)piperidin-2-yl]prop-2-enenitrile has a molecular weight of 439.57 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(1-methyl-8-propyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-3-[6-(trifluoromethyl)piperidin-2-yl]prop-2-enenitrile is sourced from PubChem (CID 177321776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).