ethyl (5R)-5-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate

C39H40ClF3N2O5 — CID 175908730

About ethyl (5R)-5-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate

ethyl (5R)-5-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate (PubChem CID 175908730) has the molecular formula C39H40ClF3N2O5 and a molecular weight of 709.21 g/mol. Its IUPAC name is ethyl (5R)-5-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R)-5-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate
• PubChem CID: 175908730
• Molecular Formula: C39H40ClF3N2O5
• Molecular Weight: 709.21 g/mol
• Exact Mass: 708.26
• IUPAC Name: ethyl (5R)-5-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate
• SMILES: CCOC(=O)c1ccc2c(n1)CCC[C@H]2N(CCc1ccccc1OCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1Cl)C(=O)OC(C)(C)C
• InChI: InChI=1S/C39H40ClF3N2O5/c1-5-48-36(46)33-20-19-30-32(44-33)10-8-11-34(30)45(37(47)50-38(2,3)4)22-21-26-9-6-7-12-35(26)49-24-28-14-13-27(23-31(28)40)25-15-17-29(18-16-25)39(41,42)43/h6-7,9,12-20,23,34H,5,8,10-11,21-22,24H2,1-4H3/t34-/m1/s1
• InChIKey: IRHAMPQRHIQLLU-UUWRZZSWSA-N
• XLogP: 10.03
• TPSA: 77.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.21
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-5-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate?

The IUPAC name of ethyl (5R)-5-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate (CID 175908730) is ethyl (5R)-5-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate.

What is the SMILES notation for ethyl (5R)-5-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate?

The canonical SMILES for ethyl (5R)-5-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate is CCOC(=O)c1ccc2c(n1)CCC[C@H]2N(CCc1ccccc1OCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1Cl)C(=O)OC(C)(C)C.

What is the InChIKey of ethyl (5R)-5-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate?

The InChIKey is IRHAMPQRHIQLLU-UUWRZZSWSA-N. The full InChI is InChI=1S/C39H40ClF3N2O5/c1-5-48-36(46)33-20-19-30-32(44-33)10-8-11-34(30)45(37(47)50-38(2,3)4)22-21-26-9-6-7-12-35(26)49-24-28-14-13-27(23-31(28)40)25-15-17-29(18-16-25)39(41,42)43/h6-7,9,12-20,23,34H,5,8,10-11,21-22,24H2,1-4H3/t34-/m1/s1.

What are the key properties of ethyl (5R)-5-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate?

ethyl (5R)-5-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate has a molecular weight of 709.21 g/mol, XLogP of 10.03, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-5-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate is sourced from PubChem (CID 175908730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).