[(5S)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-(4-fluorophenyl)-2-(1-methoxyethyl)-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol

C34H43F4NO3S — CID 162557713

IUPAC[(5S)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-(4-fluorophenyl)-2-(1-methoxyethyl)-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol
SMILESCOC(C)c1nc2c(c(-c3ccc(F)cc3)c1C(O)c1ccc(C(F)(F)F)cc1)[C@@H](OS(C)(C)C(C)(C)C)CC(C)(C)C2
InChIInChI=1S/C34H43F4NO3S/c1-20(41-7)30-29(31(40)22-10-14-23(15-11-22)34(36,37)38)27(21-12-16-24(35)17-13-21)28-25(39-30)18-33(5,6)19-26(28)42-43(8,9)32(2,3)4/h10-17,20,26,31,40H,18-19H2,1-9H3/t20?,26-,31?/m0/s1
InChIKeyUSLNQDSYNTWLAR-RYAOEAPISA-N
MW621.78 g/mol
LogP9.50
Rot. Bonds7

About [(5S)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-(4-fluorophenyl)-2-(1-methoxyethyl)-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol

[(5S)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-(4-fluorophenyl)-2-(1-methoxyethyl)-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol (PubChem CID 162557713) has the molecular formula C34H43F4NO3S and a molecular weight of 621.78 g/mol. Its IUPAC name is [(5S)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-(4-fluorophenyl)-2-(1-methoxyethyl)-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol.

Molecular Properties

Compound Name[(5S)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-(4-fluorophenyl)-2-(1-methoxyethyl)-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol
PubChem CID162557713
Molecular FormulaC34H43F4NO3S
Molecular Weight621.78 g/mol
Exact Mass621.29
IUPAC Name[(5S)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-(4-fluorophenyl)-2-(1-methoxyethyl)-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol
SMILESCOC(C)c1nc2c(c(-c3ccc(F)cc3)c1C(O)c1ccc(C(F)(F)F)cc1)[C@@H](OS(C)(C)C(C)(C)C)CC(C)(C)C2
InChIInChI=1S/C34H43F4NO3S/c1-20(41-7)30-29(31(40)22-10-14-23(15-11-22)34(36,37)38)27(21-12-16-24(35)17-13-21)28-25(39-30)18-33(5,6)19-26(28)42-43(8,9)32(2,3)4/h10-17,20,26,31,40H,18-19H2,1-9H3/t20?,26-,31?/m0/s1
InChIKeyUSLNQDSYNTWLAR-RYAOEAPISA-N
XLogP9.50
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.78
LogP ≤ 59.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(5S)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-(4-fluorophenyl)-2-(1-methoxyethyl)-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-(4-fluorophenyl)-2-(1-methoxyethyl)-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol?
The IUPAC name of [(5S)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-(4-fluorophenyl)-2-(1-methoxyethyl)-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol (CID 162557713) is [(5S)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-(4-fluorophenyl)-2-(1-methoxyethyl)-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol.
What is the SMILES notation for [(5S)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-(4-fluorophenyl)-2-(1-methoxyethyl)-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol?
The canonical SMILES for [(5S)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-(4-fluorophenyl)-2-(1-methoxyethyl)-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol is COC(C)c1nc2c(c(-c3ccc(F)cc3)c1C(O)c1ccc(C(F)(F)F)cc1)[C@@H](OS(C)(C)C(C)(C)C)CC(C)(C)C2.
What is the InChIKey of [(5S)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-(4-fluorophenyl)-2-(1-methoxyethyl)-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol?
The InChIKey is USLNQDSYNTWLAR-RYAOEAPISA-N. The full InChI is InChI=1S/C34H43F4NO3S/c1-20(41-7)30-29(31(40)22-10-14-23(15-11-22)34(36,37)38)27(21-12-16-24(35)17-13-21)28-25(39-30)18-33(5,6)19-26(28)42-43(8,9)32(2,3)4/h10-17,20,26,31,40H,18-19H2,1-9H3/t20?,26-,31?/m0/s1.
What are the key properties of [(5S)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-(4-fluorophenyl)-2-(1-methoxyethyl)-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol?
[(5S)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-(4-fluorophenyl)-2-(1-methoxyethyl)-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol has a molecular weight of 621.78 g/mol, XLogP of 9.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-(4-fluorophenyl)-2-(1-methoxyethyl)-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 162557713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).