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

C33H30ClF3N4O — CID 58327864

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

[4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-phenylpiperidin-1-yl)methanone (PubChem CID 58327864) has the molecular formula C33H30ClF3N4O and a molecular weight of 591.08 g/mol. Its IUPAC name is [4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-phenylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-phenylpiperidin-1-yl)methanone
• PubChem CID: 58327864
• Molecular Formula: C33H30ClF3N4O
• Molecular Weight: 591.08 g/mol
• Exact Mass: 590.21
• IUPAC Name: [4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-phenylpiperidin-1-yl)methanone
• SMILES: O=C(c1ccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)cc1)N1CCC(c2ccccc2)CC1
• InChI: InChI=1S/C33H30ClF3N4O/c34-28-10-11-29(33(35,36)37)27(18-28)21-41-17-14-38-31-30(41)19-26(20-39-31)23-6-8-25(9-7-23)32(42)40-15-12-24(13-16-40)22-4-2-1-3-5-22/h1-11,18-20,24H,12-17,21H2,(H,38,39)
• InChIKey: GGVABWIEGXJMIM-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 48.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.08
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-phenylpiperidin-1-yl)methanone (CID 58327864) is [4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-phenylpiperidin-1-yl)methanone.

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

The canonical SMILES for [4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-phenylpiperidin-1-yl)methanone is O=C(c1ccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)cc1)N1CCC(c2ccccc2)CC1.

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

The InChIKey is GGVABWIEGXJMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClF3N4O/c34-28-10-11-29(33(35,36)37)27(18-28)21-41-17-14-38-31-30(41)19-26(20-39-31)23-6-8-25(9-7-23)32(42)40-15-12-24(13-16-40)22-4-2-1-3-5-22/h1-11,18-20,24H,12-17,21H2,(H,38,39).

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

[4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-phenylpiperidin-1-yl)methanone has a molecular weight of 591.08 g/mol, XLogP of 7.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-phenylpiperidin-1-yl)methanone is sourced from PubChem (CID 58327864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).