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

C34H30ClF6N5O — CID 162583810

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

1-[4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (PubChem CID 162583810) has the molecular formula C34H30ClF6N5O and a molecular weight of 674.09 g/mol. Its IUPAC name is 1-[4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
• PubChem CID: 162583810
• Molecular Formula: C34H30ClF6N5O
• Molecular Weight: 674.09 g/mol
• Exact Mass: 673.20
• IUPAC Name: 1-[4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
• SMILES: O=C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)cc1
• InChI: InChI=1S/C34H30ClF6N5O/c35-27-8-9-29(34(39,40)41)25(16-27)20-46-11-10-42-32-30(46)17-24(19-43-32)22-4-6-23(7-5-22)31(47)21-44-12-14-45(15-13-44)28-3-1-2-26(18-28)33(36,37)38/h1-9,16-19H,10-15,20-21H2,(H,42,43)
• InChIKey: NJYODFFKHLIBDB-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 51.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.09
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (CID 162583810) is 1-[4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.

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

The canonical SMILES for 1-[4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is O=C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)cc1.

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

The InChIKey is NJYODFFKHLIBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30ClF6N5O/c35-27-8-9-29(34(39,40)41)25(16-27)20-46-11-10-42-32-30(46)17-24(19-43-32)22-4-6-23(7-5-22)31(47)21-44-12-14-45(15-13-44)28-3-1-2-26(18-28)33(36,37)38/h1-9,16-19H,10-15,20-21H2,(H,42,43).

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

1-[4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 674.09 g/mol, XLogP of 7.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 162583810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).