(4aR,5S)-3-(3-chlorophenyl)-2'-(4-chlorophenyl)-5'-methyl-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one

C28H23Cl2F3N4O — CID 124810713

About (4aR,5S)-3-(3-chlorophenyl)-2'-(4-chlorophenyl)-5'-methyl-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one

(4aR,5S)-3-(3-chlorophenyl)-2'-(4-chlorophenyl)-5'-methyl-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one (PubChem CID 124810713) has the molecular formula C28H23Cl2F3N4O and a molecular weight of 559.42 g/mol. Its IUPAC name is (4aR,5S)-3-(3-chlorophenyl)-2'-(4-chlorophenyl)-5'-methyl-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one.

Molecular Properties

• Compound Name: (4aR,5S)-3-(3-chlorophenyl)-2'-(4-chlorophenyl)-5'-methyl-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
• PubChem CID: 124810713
• Molecular Formula: C28H23Cl2F3N4O
• Molecular Weight: 559.42 g/mol
• Exact Mass: 558.12
• IUPAC Name: (4aR,5S)-3-(3-chlorophenyl)-2'-(4-chlorophenyl)-5'-methyl-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
• SMILES: CC1=NN(c2ccc(Cl)cc2)C(=O)[C@]12Cc1cc(C(F)(F)F)ccc1N1CCN(c3cccc(Cl)c3)C[C@H]12
• InChI: InChI=1S/C28H23Cl2F3N4O/c1-17-27(26(38)37(34-17)22-8-6-20(29)7-9-22)15-18-13-19(28(31,32)33)5-10-24(18)36-12-11-35(16-25(27)36)23-4-2-3-21(30)14-23/h2-10,13-14,25H,11-12,15-16H2,1H3/t25-,27+/m0/s1
• InChIKey: UKIIYEYMIDXUHS-AHKZPQOWSA-N
• XLogP: 6.67
• TPSA: 39.15 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.42
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4aR,5S)-3-(3-chlorophenyl)-2'-(4-chlorophenyl)-5'-methyl-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one?

The IUPAC name of (4aR,5S)-3-(3-chlorophenyl)-2'-(4-chlorophenyl)-5'-methyl-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one (CID 124810713) is (4aR,5S)-3-(3-chlorophenyl)-2'-(4-chlorophenyl)-5'-methyl-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one.

What is the SMILES notation for (4aR,5S)-3-(3-chlorophenyl)-2'-(4-chlorophenyl)-5'-methyl-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one?

The canonical SMILES for (4aR,5S)-3-(3-chlorophenyl)-2'-(4-chlorophenyl)-5'-methyl-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one is CC1=NN(c2ccc(Cl)cc2)C(=O)[C@]12Cc1cc(C(F)(F)F)ccc1N1CCN(c3cccc(Cl)c3)C[C@H]12.

What is the InChIKey of (4aR,5S)-3-(3-chlorophenyl)-2'-(4-chlorophenyl)-5'-methyl-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one?

The InChIKey is UKIIYEYMIDXUHS-AHKZPQOWSA-N. The full InChI is InChI=1S/C28H23Cl2F3N4O/c1-17-27(26(38)37(34-17)22-8-6-20(29)7-9-22)15-18-13-19(28(31,32)33)5-10-24(18)36-12-11-35(16-25(27)36)23-4-2-3-21(30)14-23/h2-10,13-14,25H,11-12,15-16H2,1H3/t25-,27+/m0/s1.

What are the key properties of (4aR,5S)-3-(3-chlorophenyl)-2'-(4-chlorophenyl)-5'-methyl-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one?

(4aR,5S)-3-(3-chlorophenyl)-2'-(4-chlorophenyl)-5'-methyl-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one has a molecular weight of 559.42 g/mol, XLogP of 6.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5S)-3-(3-chlorophenyl)-2'-(4-chlorophenyl)-5'-methyl-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one is sourced from PubChem (CID 124810713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).