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

C22H24F4INO2 — CID 162589468

IUPAC(5S)-3-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-hydroxymethyl]-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol
SMILESCC(C)c1nc2c(c(I)c1[C@H](O)c1ccc(C(F)(F)F)c(F)c1)[C@@H](O)CC(C)(C)C2
InChIInChI=1S/C22H24F4INO2/c1-10(2)19-17(18(27)16-14(28-19)8-21(3,4)9-15(16)29)20(30)11-5-6-12(13(23)7-11)22(24,25)26/h5-7,10,15,20,29-30H,8-9H2,1-4H3/t15-,20+/m0/s1
InChIKeyQWKPNIGKXDKFCZ-MGPUTAFESA-N
MW537.34 g/mol
LogP6.05
Rot. Bonds3

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

(5S)-3-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-hydroxymethyl]-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol (PubChem CID 162589468) has the molecular formula C22H24F4INO2 and a molecular weight of 537.34 g/mol. Its IUPAC name is (5S)-3-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-hydroxymethyl]-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol.

Molecular Properties

Compound Name(5S)-3-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-hydroxymethyl]-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol
PubChem CID162589468
Molecular FormulaC22H24F4INO2
Molecular Weight537.34 g/mol
Exact Mass537.08
IUPAC Name(5S)-3-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-hydroxymethyl]-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol
SMILESCC(C)c1nc2c(c(I)c1[C@H](O)c1ccc(C(F)(F)F)c(F)c1)[C@@H](O)CC(C)(C)C2
InChIInChI=1S/C22H24F4INO2/c1-10(2)19-17(18(27)16-14(28-19)8-21(3,4)9-15(16)29)20(30)11-5-6-12(13(23)7-11)22(24,25)26/h5-7,10,15,20,29-30H,8-9H2,1-4H3/t15-,20+/m0/s1
InChIKeyQWKPNIGKXDKFCZ-MGPUTAFESA-N
XLogP6.05
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.34
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5S)-3-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-hydroxymethyl]-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-hydroxymethyl]-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol?
The IUPAC name of (5S)-3-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-hydroxymethyl]-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol (CID 162589468) is (5S)-3-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-hydroxymethyl]-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol.
What is the SMILES notation for (5S)-3-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-hydroxymethyl]-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol?
The canonical SMILES for (5S)-3-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-hydroxymethyl]-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol is CC(C)c1nc2c(c(I)c1[C@H](O)c1ccc(C(F)(F)F)c(F)c1)[C@@H](O)CC(C)(C)C2.
What is the InChIKey of (5S)-3-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-hydroxymethyl]-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol?
The InChIKey is QWKPNIGKXDKFCZ-MGPUTAFESA-N. The full InChI is InChI=1S/C22H24F4INO2/c1-10(2)19-17(18(27)16-14(28-19)8-21(3,4)9-15(16)29)20(30)11-5-6-12(13(23)7-11)22(24,25)26/h5-7,10,15,20,29-30H,8-9H2,1-4H3/t15-,20+/m0/s1.
What are the key properties of (5S)-3-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-hydroxymethyl]-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol?
(5S)-3-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-hydroxymethyl]-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol has a molecular weight of 537.34 g/mol, XLogP of 6.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-hydroxymethyl]-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol is sourced from PubChem (CID 162589468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).