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

C22H25F3INO2 — CID 66761894

IUPAC(5S)-3-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-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)cc1)[C@@H](O)CC(C)(C)C2
InChIInChI=1S/C22H25F3INO2/c1-11(2)19-17(20(29)12-5-7-13(8-6-12)22(23,24)25)18(26)16-14(27-19)9-21(3,4)10-15(16)28/h5-8,11,15,20,28-29H,9-10H2,1-4H3/t15-,20+/m0/s1
InChIKeyTWMIILSEGIQDOU-MGPUTAFESA-N
MW519.35 g/mol
LogP5.92
Rot. Bonds3

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

(5S)-3-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol (PubChem CID 66761894) has the molecular formula C22H25F3INO2 and a molecular weight of 519.35 g/mol. Its IUPAC name is (5S)-3-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-4-iodo-7,7-dimethyl-2-propan-2-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-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol
PubChem CID66761894
Molecular FormulaC22H25F3INO2
Molecular Weight519.35 g/mol
Exact Mass519.09
IUPAC Name(5S)-3-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-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)cc1)[C@@H](O)CC(C)(C)C2
InChIInChI=1S/C22H25F3INO2/c1-11(2)19-17(20(29)12-5-7-13(8-6-12)22(23,24)25)18(26)16-14(27-19)9-21(3,4)10-15(16)28/h5-8,11,15,20,28-29H,9-10H2,1-4H3/t15-,20+/m0/s1
InChIKeyTWMIILSEGIQDOU-MGPUTAFESA-N
XLogP5.92
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.35
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-4-iodo-7,7-dimethyl-2-propan-2-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-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol (CID 66761894) is (5S)-3-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-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)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-4-iodo-7,7-dimethyl-2-propan-2-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-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)cc1)[C@@H](O)CC(C)(C)C2.
What is the InChIKey of (5S)-3-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol?
The InChIKey is TWMIILSEGIQDOU-MGPUTAFESA-N. The full InChI is InChI=1S/C22H25F3INO2/c1-11(2)19-17(20(29)12-5-7-13(8-6-12)22(23,24)25)18(26)16-14(27-19)9-21(3,4)10-15(16)28/h5-8,11,15,20,28-29H,9-10H2,1-4H3/t15-,20+/m0/s1.
What are the key properties of (5S)-3-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol?
(5S)-3-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol has a molecular weight of 519.35 g/mol, XLogP of 5.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 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-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol is sourced from PubChem (CID 66761894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).