[(2R)-4-[(E)-4-amino-5-pyridin-3-ylpent-2-enyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone

C32H34F6N4O — CID 173258749

About [(2R)-4-[(E)-4-amino-5-pyridin-3-ylpent-2-enyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone

[(2R)-4-[(E)-4-amino-5-pyridin-3-ylpent-2-enyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone (PubChem CID 173258749) has the molecular formula C32H34F6N4O and a molecular weight of 604.64 g/mol. Its IUPAC name is [(2R)-4-[(E)-4-amino-5-pyridin-3-ylpent-2-enyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [(2R)-4-[(E)-4-amino-5-pyridin-3-ylpent-2-enyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
• PubChem CID: 173258749
• Molecular Formula: C32H34F6N4O
• Molecular Weight: 604.64 g/mol
• Exact Mass: 604.26
• IUPAC Name: [(2R)-4-[(E)-4-amino-5-pyridin-3-ylpent-2-enyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
• SMILES: Cc1ccc(C[C@@H]2CN(C/C=C/C(N)Cc3cccnc3)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C
• InChI: InChI=1S/C32H34F6N4O/c1-21-7-8-23(13-22(21)2)15-29-20-41(10-4-6-28(39)14-24-5-3-9-40-19-24)11-12-42(29)30(43)25-16-26(31(33,34)35)18-27(17-25)32(36,37)38/h3-9,13,16-19,28-29H,10-12,14-15,20,39H2,1-2H3/b6-4+/t28?,29-/m1/s1
• InChIKey: SHXQJWVWESLHST-WGUVLNEPSA-N
• XLogP: 6.23
• TPSA: 62.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.64
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[(E)-4-amino-5-pyridin-3-ylpent-2-enyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?

The IUPAC name of [(2R)-4-[(E)-4-amino-5-pyridin-3-ylpent-2-enyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone (CID 173258749) is [(2R)-4-[(E)-4-amino-5-pyridin-3-ylpent-2-enyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone.

What is the SMILES notation for [(2R)-4-[(E)-4-amino-5-pyridin-3-ylpent-2-enyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?

The canonical SMILES for [(2R)-4-[(E)-4-amino-5-pyridin-3-ylpent-2-enyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone is Cc1ccc(C[C@@H]2CN(C/C=C/C(N)Cc3cccnc3)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C.

What is the InChIKey of [(2R)-4-[(E)-4-amino-5-pyridin-3-ylpent-2-enyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?

The InChIKey is SHXQJWVWESLHST-WGUVLNEPSA-N. The full InChI is InChI=1S/C32H34F6N4O/c1-21-7-8-23(13-22(21)2)15-29-20-41(10-4-6-28(39)14-24-5-3-9-40-19-24)11-12-42(29)30(43)25-16-26(31(33,34)35)18-27(17-25)32(36,37)38/h3-9,13,16-19,28-29H,10-12,14-15,20,39H2,1-2H3/b6-4+/t28?,29-/m1/s1.

What are the key properties of [(2R)-4-[(E)-4-amino-5-pyridin-3-ylpent-2-enyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?

[(2R)-4-[(E)-4-amino-5-pyridin-3-ylpent-2-enyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone has a molecular weight of 604.64 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-4-[(E)-4-amino-5-pyridin-3-ylpent-2-enyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 173258749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).