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

C33H30Cl2F3N5O — CID 58327797

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

[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]methanone (PubChem CID 58327797) has the molecular formula C33H30Cl2F3N5O and a molecular weight of 640.54 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]methanone.

Molecular Properties

• Compound Name: [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]methanone
• PubChem CID: 58327797
• Molecular Formula: C33H30Cl2F3N5O
• Molecular Weight: 640.54 g/mol
• Exact Mass: 639.18
• IUPAC Name: [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]methanone
• SMILES: O=C(c1ccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)cc1)N1CCN(Cc2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C33H30Cl2F3N5O/c34-27-7-1-22(2-8-27)20-41-13-15-42(16-14-41)32(44)24-5-3-23(4-6-24)25-18-30-31(40-19-25)39-11-12-43(30)21-26-17-28(35)9-10-29(26)33(36,37)38/h1-10,17-19H,11-16,20-21H2,(H,39,40)
• InChIKey: NJBWNLSTPANDME-UHFFFAOYSA-N
• XLogP: 7.46
• 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	640.54
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]methanone (CID 58327797) is [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]methanone.

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

The canonical SMILES for [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]methanone is O=C(c1ccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)cc1)N1CCN(Cc2ccc(Cl)cc2)CC1.

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

The InChIKey is NJBWNLSTPANDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30Cl2F3N5O/c34-27-7-1-22(2-8-27)20-41-13-15-42(16-14-41)32(44)24-5-3-23(4-6-24)25-18-30-31(40-19-25)39-11-12-43(30)21-26-17-28(35)9-10-29(26)33(36,37)38/h1-10,17-19H,11-16,20-21H2,(H,39,40).

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

[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]methanone has a molecular weight of 640.54 g/mol, XLogP of 7.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]methanone is sourced from PubChem (CID 58327797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).