[(5S)-4-(4-fluorophenyl)-5-hydroxy-2-(1-methoxyethyl)-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone

C28H27F4NO3 — CID 58119704

IUPAC[(5S)-4-(4-fluorophenyl)-5-hydroxy-2-(1-methoxyethyl)-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCOC(C)c1nc2c(c(-c3ccc(F)cc3)c1C(=O)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC(C)(C)C2
InChIInChI=1S/C28H27F4NO3/c1-15(36-4)25-24(26(35)17-5-9-18(10-6-17)28(30,31)32)22(16-7-11-19(29)12-8-16)23-20(33-25)13-27(2,3)14-21(23)34/h5-12,15,21,34H,13-14H2,1-4H3/t15?,21-/m0/s1
InChIKeyJJAVSYSQMYICPX-FXMQYSIJSA-N
MW501.52 g/mol
LogP6.85
Rot. Bonds5

About [(5S)-4-(4-fluorophenyl)-5-hydroxy-2-(1-methoxyethyl)-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone

[(5S)-4-(4-fluorophenyl)-5-hydroxy-2-(1-methoxyethyl)-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 58119704) has the molecular formula C28H27F4NO3 and a molecular weight of 501.52 g/mol. Its IUPAC name is [(5S)-4-(4-fluorophenyl)-5-hydroxy-2-(1-methoxyethyl)-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(5S)-4-(4-fluorophenyl)-5-hydroxy-2-(1-methoxyethyl)-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID58119704
Molecular FormulaC28H27F4NO3
Molecular Weight501.52 g/mol
Exact Mass501.19
IUPAC Name[(5S)-4-(4-fluorophenyl)-5-hydroxy-2-(1-methoxyethyl)-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCOC(C)c1nc2c(c(-c3ccc(F)cc3)c1C(=O)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC(C)(C)C2
InChIInChI=1S/C28H27F4NO3/c1-15(36-4)25-24(26(35)17-5-9-18(10-6-17)28(30,31)32)22(16-7-11-19(29)12-8-16)23-20(33-25)13-27(2,3)14-21(23)34/h5-12,15,21,34H,13-14H2,1-4H3/t15?,21-/m0/s1
InChIKeyJJAVSYSQMYICPX-FXMQYSIJSA-N
XLogP6.85
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.52
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(5S)-4-(4-fluorophenyl)-5-hydroxy-2-(1-methoxyethyl)-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(5S)-4-(4-fluorophenyl)-5-hydroxy-2-(1-methoxyethyl)-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 58119704) is [(5S)-4-(4-fluorophenyl)-5-hydroxy-2-(1-methoxyethyl)-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(5S)-4-(4-fluorophenyl)-5-hydroxy-2-(1-methoxyethyl)-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(5S)-4-(4-fluorophenyl)-5-hydroxy-2-(1-methoxyethyl)-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone is COC(C)c1nc2c(c(-c3ccc(F)cc3)c1C(=O)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC(C)(C)C2.
What is the InChIKey of [(5S)-4-(4-fluorophenyl)-5-hydroxy-2-(1-methoxyethyl)-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is JJAVSYSQMYICPX-FXMQYSIJSA-N. The full InChI is InChI=1S/C28H27F4NO3/c1-15(36-4)25-24(26(35)17-5-9-18(10-6-17)28(30,31)32)22(16-7-11-19(29)12-8-16)23-20(33-25)13-27(2,3)14-21(23)34/h5-12,15,21,34H,13-14H2,1-4H3/t15?,21-/m0/s1.
What are the key properties of [(5S)-4-(4-fluorophenyl)-5-hydroxy-2-(1-methoxyethyl)-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
[(5S)-4-(4-fluorophenyl)-5-hydroxy-2-(1-methoxyethyl)-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 501.52 g/mol, XLogP of 6.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-4-(4-fluorophenyl)-5-hydroxy-2-(1-methoxyethyl)-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 58119704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).