[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-(4-methylphenyl)piperazin-1-yl]methanone

C33H31ClF3N5O — CID 58327896

About [3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-(4-methylphenyl)piperazin-1-yl]methanone

[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-(4-methylphenyl)piperazin-1-yl]methanone (PubChem CID 58327896) has the molecular formula C33H31ClF3N5O and a molecular weight of 606.09 g/mol. Its IUPAC name is [3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-(4-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-(4-methylphenyl)piperazin-1-yl]methanone
• PubChem CID: 58327896
• Molecular Formula: C33H31ClF3N5O
• Molecular Weight: 606.09 g/mol
• Exact Mass: 605.22
• IUPAC Name: [3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-(4-methylphenyl)piperazin-1-yl]methanone
• SMILES: Cc1ccc(N2CCN(C(=O)c3cccc(-c4cnc5c(c4)N(Cc4cc(Cl)ccc4C(F)(F)F)CCN5)c3)CC2)cc1
• InChI: InChI=1S/C33H31ClF3N5O/c1-22-5-8-28(9-6-22)40-13-15-41(16-14-40)32(43)24-4-2-3-23(17-24)25-19-30-31(39-20-25)38-11-12-42(30)21-26-18-27(34)7-10-29(26)33(35,36)37/h2-10,17-20H,11-16,21H2,1H3,(H,38,39)
• InChIKey: VWTSAWZWSLNXHF-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 51.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.09
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-(4-methylphenyl)piperazin-1-yl]methanone?

The IUPAC name of [3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-(4-methylphenyl)piperazin-1-yl]methanone (CID 58327896) is [3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-(4-methylphenyl)piperazin-1-yl]methanone.

What is the SMILES notation for [3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-(4-methylphenyl)piperazin-1-yl]methanone?

The canonical SMILES for [3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-(4-methylphenyl)piperazin-1-yl]methanone is Cc1ccc(N2CCN(C(=O)c3cccc(-c4cnc5c(c4)N(Cc4cc(Cl)ccc4C(F)(F)F)CCN5)c3)CC2)cc1.

What is the InChIKey of [3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-(4-methylphenyl)piperazin-1-yl]methanone?

The InChIKey is VWTSAWZWSLNXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClF3N5O/c1-22-5-8-28(9-6-22)40-13-15-41(16-14-40)32(43)24-4-2-3-23(17-24)25-19-30-31(39-20-25)38-11-12-42(30)21-26-18-27(34)7-10-29(26)33(35,36)37/h2-10,17-20H,11-16,21H2,1H3,(H,38,39).

What are the key properties of [3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-(4-methylphenyl)piperazin-1-yl]methanone?

[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-(4-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 606.09 g/mol, XLogP of 7.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-(4-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 58327896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).