2,2,2-trifluoroethyl (6S)-1'-(3-chloroanilino)-6-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylate

C38H42ClF3N2O5 — CID 164581992

About 2,2,2-trifluoroethyl (6S)-1'-(3-chloroanilino)-6-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylate

2,2,2-trifluoroethyl (6S)-1'-(3-chloroanilino)-6-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylate (PubChem CID 164581992) has the molecular formula C38H42ClF3N2O5 and a molecular weight of 699.21 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (6S)-1'-(3-chloroanilino)-6-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trifluoroethyl (6S)-1'-(3-chloroanilino)-6-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylate
• PubChem CID: 164581992
• Molecular Formula: C38H42ClF3N2O5
• Molecular Weight: 699.21 g/mol
• Exact Mass: 698.27
• IUPAC Name: 2,2,2-trifluoroethyl (6S)-1'-(3-chloroanilino)-6-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylate
• SMILES: C[C@@H](COc1ccnc2c1[C@H](C)CCC2)C[C@H]1Cc2cc3c(cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)OCC(F)(F)F)CC2)OCO3
• InChI: InChI=1S/C38H42ClF3N2O5/c1-23(20-46-31-9-14-43-30-8-3-5-24(2)34(30)31)15-26-16-25-17-32-33(49-22-48-32)19-29(25)36(26)10-12-37(13-11-36,35(45)47-21-38(40,41)42)44-28-7-4-6-27(39)18-28/h4,6-7,9,14,17-19,23-24,26,44H,3,5,8,10-13,15-16,20-22H2,1-2H3/t23-,24-,26+,36?,37?/m1/s1
• InChIKey: GYQVDQYZTYEKRR-AIDALRLESA-N
• XLogP: 8.95
• TPSA: 78.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.21
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (6S)-1'-(3-chloroanilino)-6-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylate?

The IUPAC name of 2,2,2-trifluoroethyl (6S)-1'-(3-chloroanilino)-6-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylate (CID 164581992) is 2,2,2-trifluoroethyl (6S)-1'-(3-chloroanilino)-6-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylate.

What is the SMILES notation for 2,2,2-trifluoroethyl (6S)-1'-(3-chloroanilino)-6-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylate?

The canonical SMILES for 2,2,2-trifluoroethyl (6S)-1'-(3-chloroanilino)-6-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylate is C[C@@H](COc1ccnc2c1[C@H](C)CCC2)C[C@H]1Cc2cc3c(cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)OCC(F)(F)F)CC2)OCO3.

What is the InChIKey of 2,2,2-trifluoroethyl (6S)-1'-(3-chloroanilino)-6-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylate?

The InChIKey is GYQVDQYZTYEKRR-AIDALRLESA-N. The full InChI is InChI=1S/C38H42ClF3N2O5/c1-23(20-46-31-9-14-43-30-8-3-5-24(2)34(30)31)15-26-16-25-17-32-33(49-22-48-32)19-29(25)36(26)10-12-37(13-11-36,35(45)47-21-38(40,41)42)44-28-7-4-6-27(39)18-28/h4,6-7,9,14,17-19,23-24,26,44H,3,5,8,10-13,15-16,20-22H2,1-2H3/t23-,24-,26+,36?,37?/m1/s1.

What are the key properties of 2,2,2-trifluoroethyl (6S)-1'-(3-chloroanilino)-6-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylate?

2,2,2-trifluoroethyl (6S)-1'-(3-chloroanilino)-6-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylate has a molecular weight of 699.21 g/mol, XLogP of 8.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoroethyl (6S)-1'-(3-chloroanilino)-6-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylate is sourced from PubChem (CID 164581992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).