8-[3,5-bis(trifluoromethyl)benzoyl]-3-(6-chloropyrazin-2-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C26H20ClF6N5O2 — CID 18401665

About 8-[3,5-bis(trifluoromethyl)benzoyl]-3-(6-chloropyrazin-2-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[3,5-bis(trifluoromethyl)benzoyl]-3-(6-chloropyrazin-2-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 18401665) has the molecular formula C26H20ClF6N5O2 and a molecular weight of 583.92 g/mol. Its IUPAC name is 8-[3,5-bis(trifluoromethyl)benzoyl]-3-(6-chloropyrazin-2-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

• Compound Name: 8-[3,5-bis(trifluoromethyl)benzoyl]-3-(6-chloropyrazin-2-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• PubChem CID: 18401665
• Molecular Formula: C26H20ClF6N5O2
• Molecular Weight: 583.92 g/mol
• Exact Mass: 583.12
• IUPAC Name: 8-[3,5-bis(trifluoromethyl)benzoyl]-3-(6-chloropyrazin-2-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• SMILES: O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CC1)C(=O)N(c1cncc(Cl)n1)CN2c1ccccc1
• InChI: InChI=1S/C26H20ClF6N5O2/c27-20-13-34-14-21(35-20)37-15-38(19-4-2-1-3-5-19)24(23(37)40)6-8-36(9-7-24)22(39)16-10-17(25(28,29)30)12-18(11-16)26(31,32)33/h1-5,10-14H,6-9,15H2
• InChIKey: ZCQSWGRMUFAAPT-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 69.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.92
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-[3,5-bis(trifluoromethyl)benzoyl]-3-(6-chloropyrazin-2-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The IUPAC name of 8-[3,5-bis(trifluoromethyl)benzoyl]-3-(6-chloropyrazin-2-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 18401665) is 8-[3,5-bis(trifluoromethyl)benzoyl]-3-(6-chloropyrazin-2-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

What is the SMILES notation for 8-[3,5-bis(trifluoromethyl)benzoyl]-3-(6-chloropyrazin-2-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The canonical SMILES for 8-[3,5-bis(trifluoromethyl)benzoyl]-3-(6-chloropyrazin-2-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CC1)C(=O)N(c1cncc(Cl)n1)CN2c1ccccc1.

What is the InChIKey of 8-[3,5-bis(trifluoromethyl)benzoyl]-3-(6-chloropyrazin-2-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The InChIKey is ZCQSWGRMUFAAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF6N5O2/c27-20-13-34-14-21(35-20)37-15-38(19-4-2-1-3-5-19)24(23(37)40)6-8-36(9-7-24)22(39)16-10-17(25(28,29)30)12-18(11-16)26(31,32)33/h1-5,10-14H,6-9,15H2.

What are the key properties of 8-[3,5-bis(trifluoromethyl)benzoyl]-3-(6-chloropyrazin-2-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

8-[3,5-bis(trifluoromethyl)benzoyl]-3-(6-chloropyrazin-2-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 583.92 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3,5-bis(trifluoromethyl)benzoyl]-3-(6-chloropyrazin-2-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 18401665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).