2-[[(4R)-3-cyano-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide

C28H26F3N3O5S — CID 98367899

About 2-[[(4R)-3-cyano-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[[(4R)-3-cyano-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 98367899) has the molecular formula C28H26F3N3O5S and a molecular weight of 573.59 g/mol. Its IUPAC name is 2-[[(4R)-3-cyano-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[(4R)-3-cyano-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 98367899
• Molecular Formula: C28H26F3N3O5S
• Molecular Weight: 573.59 g/mol
• Exact Mass: 573.15
• IUPAC Name: 2-[[(4R)-3-cyano-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
• SMILES: COc1cc([C@H]2C(C#N)=C(SCC(=O)Nc3ccccc3C(F)(F)F)NC3=C2C(=O)CCC3)cc(OC)c1OC
• InChI: InChI=1S/C28H26F3N3O5S/c1-37-21-11-15(12-22(38-2)26(21)39-3)24-16(13-32)27(34-19-9-6-10-20(35)25(19)24)40-14-23(36)33-18-8-5-4-7-17(18)28(29,30)31/h4-5,7-8,11-12,24,34H,6,9-10,14H2,1-3H3,(H,33,36)/t24-/m0/s1
• InChIKey: DHVBPUHCDBMIGV-DEOSSOPVSA-N
• XLogP: 5.53
• TPSA: 109.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.59
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-3-cyano-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[[(4R)-3-cyano-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 98367899) is 2-[[(4R)-3-cyano-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[[(4R)-3-cyano-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[[(4R)-3-cyano-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is COc1cc([C@H]2C(C#N)=C(SCC(=O)Nc3ccccc3C(F)(F)F)NC3=C2C(=O)CCC3)cc(OC)c1OC.

What is the InChIKey of 2-[[(4R)-3-cyano-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?

The InChIKey is DHVBPUHCDBMIGV-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H26F3N3O5S/c1-37-21-11-15(12-22(38-2)26(21)39-3)24-16(13-32)27(34-19-9-6-10-20(35)25(19)24)40-14-23(36)33-18-8-5-4-7-17(18)28(29,30)31/h4-5,7-8,11-12,24,34H,6,9-10,14H2,1-3H3,(H,33,36)/t24-/m0/s1.

What are the key properties of 2-[[(4R)-3-cyano-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?

2-[[(4R)-3-cyano-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 573.59 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4R)-3-cyano-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 98367899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).