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

C34H33ClF3N5O — CID 58327894

About [3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-[(4-methylphenyl)methyl]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)methyl]piperazin-1-yl]methanone (PubChem CID 58327894) has the molecular formula C34H33ClF3N5O and a molecular weight of 620.12 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)methyl]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)methyl]piperazin-1-yl]methanone
• PubChem CID: 58327894
• Molecular Formula: C34H33ClF3N5O
• Molecular Weight: 620.12 g/mol
• Exact Mass: 619.23
• 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)methyl]piperazin-1-yl]methanone
• SMILES: Cc1ccc(CN2CCN(C(=O)c3cccc(-c4cnc5c(c4)N(Cc4cc(Cl)ccc4C(F)(F)F)CCN5)c3)CC2)cc1
• InChI: InChI=1S/C34H33ClF3N5O/c1-23-5-7-24(8-6-23)21-41-13-15-42(16-14-41)33(44)26-4-2-3-25(17-26)27-19-31-32(40-20-27)39-11-12-43(31)22-28-18-29(35)9-10-30(28)34(36,37)38/h2-10,17-20H,11-16,21-22H2,1H3,(H,39,40)
• InChIKey: NTNPDIZNJROTJV-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 51.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.12
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)methyl]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)methyl]piperazin-1-yl]methanone (CID 58327894) is [3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-[(4-methylphenyl)methyl]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)methyl]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)methyl]piperazin-1-yl]methanone is Cc1ccc(CN2CCN(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)methyl]piperazin-1-yl]methanone?

The InChIKey is NTNPDIZNJROTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClF3N5O/c1-23-5-7-24(8-6-23)21-41-13-15-42(16-14-41)33(44)26-4-2-3-25(17-26)27-19-31-32(40-20-27)39-11-12-43(31)22-28-18-29(35)9-10-30(28)34(36,37)38/h2-10,17-20H,11-16,21-22H2,1H3,(H,39,40).

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)methyl]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)methyl]piperazin-1-yl]methanone has a molecular weight of 620.12 g/mol, XLogP of 7.12, 6 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)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 58327894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).