(5S)-3-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-4-iodo-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-5-ol

C24H27F3INO3 — CID 162560749

About (5S)-3-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-4-iodo-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-5-ol

(5S)-3-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-4-iodo-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-5-ol (PubChem CID 162560749) has the molecular formula C24H27F3INO3 and a molecular weight of 561.38 g/mol. Its IUPAC name is (5S)-3-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-4-iodo-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-5-ol.

Molecular Properties

• Compound Name: (5S)-3-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-4-iodo-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-5-ol
• PubChem CID: 162560749
• Molecular Formula: C24H27F3INO3
• Molecular Weight: 561.38 g/mol
• Exact Mass: 561.10
• IUPAC Name: (5S)-3-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-4-iodo-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-5-ol
• SMILES: CC1(C)Cc2nc(C3CCOCC3)c([C@H](O)c3ccc(C(F)(F)F)cc3)c(I)c2[C@@H](O)C1
• InChI: InChI=1S/C24H27F3INO3/c1-23(2)11-16-18(17(30)12-23)20(28)19(21(29-16)13-7-9-32-10-8-13)22(31)14-3-5-15(6-4-14)24(25,26)27/h3-6,13,17,22,30-31H,7-12H2,1-2H3/t17-,22+/m0/s1
• InChIKey: IMSIJEHDOACTEJ-HTAPYJJXSA-N
• XLogP: 5.69
• TPSA: 62.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.38
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-4-iodo-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-5-ol?

The IUPAC name of (5S)-3-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-4-iodo-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-5-ol (CID 162560749) is (5S)-3-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-4-iodo-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-5-ol.

What is the SMILES notation for (5S)-3-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-4-iodo-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-5-ol?

The canonical SMILES for (5S)-3-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-4-iodo-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-5-ol is CC1(C)Cc2nc(C3CCOCC3)c([C@H](O)c3ccc(C(F)(F)F)cc3)c(I)c2[C@@H](O)C1.

What is the InChIKey of (5S)-3-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-4-iodo-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-5-ol?

The InChIKey is IMSIJEHDOACTEJ-HTAPYJJXSA-N. The full InChI is InChI=1S/C24H27F3INO3/c1-23(2)11-16-18(17(30)12-23)20(28)19(21(29-16)13-7-9-32-10-8-13)22(31)14-3-5-15(6-4-14)24(25,26)27/h3-6,13,17,22,30-31H,7-12H2,1-2H3/t17-,22+/m0/s1.

What are the key properties of (5S)-3-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-4-iodo-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-5-ol?

(5S)-3-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-4-iodo-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-5-ol has a molecular weight of 561.38 g/mol, XLogP of 5.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-3-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-4-iodo-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-5-ol is sourced from PubChem (CID 162560749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).