(6S,9R)-9-(4-methylphenyl)-2-(trifluoromethyl)-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C26H25F3N4O4 — CID 137155506

About (6S,9R)-9-(4-methylphenyl)-2-(trifluoromethyl)-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(6S,9R)-9-(4-methylphenyl)-2-(trifluoromethyl)-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 137155506) has the molecular formula C26H25F3N4O4 and a molecular weight of 514.50 g/mol. Its IUPAC name is (6S,9R)-9-(4-methylphenyl)-2-(trifluoromethyl)-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: (6S,9R)-9-(4-methylphenyl)-2-(trifluoromethyl)-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 137155506
• Molecular Formula: C26H25F3N4O4
• Molecular Weight: 514.50 g/mol
• Exact Mass: 514.18
• IUPAC Name: (6S,9R)-9-(4-methylphenyl)-2-(trifluoromethyl)-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@@H]3c2ccc(C)cc2)cc(OC)c1OC
• InChI: InChI=1S/C26H25F3N4O4/c1-13-5-7-14(8-6-13)22-21-17(30-25-31-24(26(27,28)29)32-33(22)25)9-15(10-18(21)34)16-11-19(35-2)23(37-4)20(12-16)36-3/h5-8,11-12,15,22H,9-10H2,1-4H3,(H,30,31,32)/t15-,22+/m0/s1
• InChIKey: ROQKUZAZWRGZIE-OYHNWAKOSA-N
• XLogP: 5.05
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.50
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6S,9R)-9-(4-methylphenyl)-2-(trifluoromethyl)-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of (6S,9R)-9-(4-methylphenyl)-2-(trifluoromethyl)-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 137155506) is (6S,9R)-9-(4-methylphenyl)-2-(trifluoromethyl)-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

What is the SMILES notation for (6S,9R)-9-(4-methylphenyl)-2-(trifluoromethyl)-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for (6S,9R)-9-(4-methylphenyl)-2-(trifluoromethyl)-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@@H]3c2ccc(C)cc2)cc(OC)c1OC.

What is the InChIKey of (6S,9R)-9-(4-methylphenyl)-2-(trifluoromethyl)-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The InChIKey is ROQKUZAZWRGZIE-OYHNWAKOSA-N. The full InChI is InChI=1S/C26H25F3N4O4/c1-13-5-7-14(8-6-13)22-21-17(30-25-31-24(26(27,28)29)32-33(22)25)9-15(10-18(21)34)16-11-19(35-2)23(37-4)20(12-16)36-3/h5-8,11-12,15,22H,9-10H2,1-4H3,(H,30,31,32)/t15-,22+/m0/s1.

What are the key properties of (6S,9R)-9-(4-methylphenyl)-2-(trifluoromethyl)-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

(6S,9R)-9-(4-methylphenyl)-2-(trifluoromethyl)-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 514.50 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9R)-9-(4-methylphenyl)-2-(trifluoromethyl)-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 137155506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).