(4S)-N,4-dimethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-(trifluoromethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

C24H28F3N5O2 — CID 90040459

About (4S)-N,4-dimethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-(trifluoromethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

(4S)-N,4-dimethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-(trifluoromethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (PubChem CID 90040459) has the molecular formula C24H28F3N5O2 and a molecular weight of 475.52 g/mol. Its IUPAC name is (4S)-N,4-dimethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-(trifluoromethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

Molecular Properties

• Compound Name: (4S)-N,4-dimethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-(trifluoromethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
• PubChem CID: 90040459
• Molecular Formula: C24H28F3N5O2
• Molecular Weight: 475.52 g/mol
• Exact Mass: 475.22
• IUPAC Name: (4S)-N,4-dimethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-(trifluoromethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
• SMILES: C[C@H]1Cc2ccc(OC(F)(F)F)cc2C=NN1C(=O)N(C)c1ccc(N2CCN(C)CC2)cc1
• InChI: InChI=1S/C24H28F3N5O2/c1-17-14-18-4-9-22(34-24(25,26)27)15-19(18)16-28-32(17)23(33)30(3)20-5-7-21(8-6-20)31-12-10-29(2)11-13-31/h4-9,15-17H,10-14H2,1-3H3/t17-/m0/s1
• InChIKey: PONVDMTYDGGPQG-KRWDZBQOSA-N
• XLogP: 4.17
• TPSA: 51.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.52
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-N,4-dimethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-(trifluoromethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?

The IUPAC name of (4S)-N,4-dimethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-(trifluoromethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (CID 90040459) is (4S)-N,4-dimethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-(trifluoromethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

What is the SMILES notation for (4S)-N,4-dimethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-(trifluoromethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?

The canonical SMILES for (4S)-N,4-dimethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-(trifluoromethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is C[C@H]1Cc2ccc(OC(F)(F)F)cc2C=NN1C(=O)N(C)c1ccc(N2CCN(C)CC2)cc1.

What is the InChIKey of (4S)-N,4-dimethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-(trifluoromethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?

The InChIKey is PONVDMTYDGGPQG-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H28F3N5O2/c1-17-14-18-4-9-22(34-24(25,26)27)15-19(18)16-28-32(17)23(33)30(3)20-5-7-21(8-6-20)31-12-10-29(2)11-13-31/h4-9,15-17H,10-14H2,1-3H3/t17-/m0/s1.

What are the key properties of (4S)-N,4-dimethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-(trifluoromethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?

(4S)-N,4-dimethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-(trifluoromethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide has a molecular weight of 475.52 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N,4-dimethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-(trifluoromethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is sourced from PubChem (CID 90040459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).