(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[3,5-bis(trifluoromethyl)anilino]prop-2-enenitrile

C29H24F6N4O — CID 108832676

About (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[3,5-bis(trifluoromethyl)anilino]prop-2-enenitrile

(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[3,5-bis(trifluoromethyl)anilino]prop-2-enenitrile (PubChem CID 108832676) has the molecular formula C29H24F6N4O and a molecular weight of 558.53 g/mol. Its IUPAC name is (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[3,5-bis(trifluoromethyl)anilino]prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[3,5-bis(trifluoromethyl)anilino]prop-2-enenitrile
• PubChem CID: 108832676
• Molecular Formula: C29H24F6N4O
• Molecular Weight: 558.53 g/mol
• Exact Mass: 558.19
• IUPAC Name: (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[3,5-bis(trifluoromethyl)anilino]prop-2-enenitrile
• SMILES: N#C/C(=C/Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
• InChI: InChI=1S/C29H24F6N4O/c30-28(31,32)23-15-24(29(33,34)35)17-25(16-23)37-19-22(18-36)27(40)39-13-11-38(12-14-39)26(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,15-17,19,26,37H,11-14H2/b22-19-
• InChIKey: XPENUKCNGJOJOY-QOCHGBHMSA-N
• XLogP: 6.48
• TPSA: 59.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.53
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[3,5-bis(trifluoromethyl)anilino]prop-2-enenitrile?

The IUPAC name of (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[3,5-bis(trifluoromethyl)anilino]prop-2-enenitrile (CID 108832676) is (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[3,5-bis(trifluoromethyl)anilino]prop-2-enenitrile.

What is the SMILES notation for (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[3,5-bis(trifluoromethyl)anilino]prop-2-enenitrile?

The canonical SMILES for (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[3,5-bis(trifluoromethyl)anilino]prop-2-enenitrile is N#C/C(=C/Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.

What is the InChIKey of (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[3,5-bis(trifluoromethyl)anilino]prop-2-enenitrile?

The InChIKey is XPENUKCNGJOJOY-QOCHGBHMSA-N. The full InChI is InChI=1S/C29H24F6N4O/c30-28(31,32)23-15-24(29(33,34)35)17-25(16-23)37-19-22(18-36)27(40)39-13-11-38(12-14-39)26(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,15-17,19,26,37H,11-14H2/b22-19-.

What are the key properties of (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[3,5-bis(trifluoromethyl)anilino]prop-2-enenitrile?

(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[3,5-bis(trifluoromethyl)anilino]prop-2-enenitrile has a molecular weight of 558.53 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[3,5-bis(trifluoromethyl)anilino]prop-2-enenitrile is sourced from PubChem (CID 108832676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).