(5S,8S)-5-fluoro-8-hydroxy-N-(3,3,3-trifluoro-1-phenoxypropyl)-7,8-dihydro-6H-quinoline-5-carboxamide

C19H18F4N2O3 — CID 155433784

IUPAC(5S,8S)-5-fluoro-8-hydroxy-N-(3,3,3-trifluoro-1-phenoxypropyl)-7,8-dihydro-6H-quinoline-5-carboxamide
SMILESO=C(NC(CC(F)(F)F)Oc1ccccc1)[C@]1(F)CC[C@H](O)c2ncccc21
InChIInChI=1S/C19H18F4N2O3/c20-18(9-8-14(26)16-13(18)7-4-10-24-16)17(27)25-15(11-19(21,22)23)28-12-5-2-1-3-6-12/h1-7,10,14-15,26H,8-9,11H2,(H,25,27)/t14-,15?,18-/m0/s1
InChIKeyHAAJXPXFLCMLCR-RARQCXRASA-N
MW398.36 g/mol
LogP3.55
Rot. Bonds5

About (5S,8S)-5-fluoro-8-hydroxy-N-(3,3,3-trifluoro-1-phenoxypropyl)-7,8-dihydro-6H-quinoline-5-carboxamide

(5S,8S)-5-fluoro-8-hydroxy-N-(3,3,3-trifluoro-1-phenoxypropyl)-7,8-dihydro-6H-quinoline-5-carboxamide (PubChem CID 155433784) has the molecular formula C19H18F4N2O3 and a molecular weight of 398.36 g/mol. Its IUPAC name is (5S,8S)-5-fluoro-8-hydroxy-N-(3,3,3-trifluoro-1-phenoxypropyl)-7,8-dihydro-6H-quinoline-5-carboxamide.

Molecular Properties

Compound Name(5S,8S)-5-fluoro-8-hydroxy-N-(3,3,3-trifluoro-1-phenoxypropyl)-7,8-dihydro-6H-quinoline-5-carboxamide
PubChem CID155433784
Molecular FormulaC19H18F4N2O3
Molecular Weight398.36 g/mol
Exact Mass398.13
IUPAC Name(5S,8S)-5-fluoro-8-hydroxy-N-(3,3,3-trifluoro-1-phenoxypropyl)-7,8-dihydro-6H-quinoline-5-carboxamide
SMILESO=C(NC(CC(F)(F)F)Oc1ccccc1)[C@]1(F)CC[C@H](O)c2ncccc21
InChIInChI=1S/C19H18F4N2O3/c20-18(9-8-14(26)16-13(18)7-4-10-24-16)17(27)25-15(11-19(21,22)23)28-12-5-2-1-3-6-12/h1-7,10,14-15,26H,8-9,11H2,(H,25,27)/t14-,15?,18-/m0/s1
InChIKeyHAAJXPXFLCMLCR-RARQCXRASA-N
XLogP3.55
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,8S)-5-fluoro-8-hydroxy-N-(3,3,3-trifluoro-1-phenoxypropyl)-7,8-dihydro-6H-quinoline-5-carboxamide?
The IUPAC name of (5S,8S)-5-fluoro-8-hydroxy-N-(3,3,3-trifluoro-1-phenoxypropyl)-7,8-dihydro-6H-quinoline-5-carboxamide (CID 155433784) is (5S,8S)-5-fluoro-8-hydroxy-N-(3,3,3-trifluoro-1-phenoxypropyl)-7,8-dihydro-6H-quinoline-5-carboxamide.
What is the SMILES notation for (5S,8S)-5-fluoro-8-hydroxy-N-(3,3,3-trifluoro-1-phenoxypropyl)-7,8-dihydro-6H-quinoline-5-carboxamide?
The canonical SMILES for (5S,8S)-5-fluoro-8-hydroxy-N-(3,3,3-trifluoro-1-phenoxypropyl)-7,8-dihydro-6H-quinoline-5-carboxamide is O=C(NC(CC(F)(F)F)Oc1ccccc1)[C@]1(F)CC[C@H](O)c2ncccc21.
What is the InChIKey of (5S,8S)-5-fluoro-8-hydroxy-N-(3,3,3-trifluoro-1-phenoxypropyl)-7,8-dihydro-6H-quinoline-5-carboxamide?
The InChIKey is HAAJXPXFLCMLCR-RARQCXRASA-N. The full InChI is InChI=1S/C19H18F4N2O3/c20-18(9-8-14(26)16-13(18)7-4-10-24-16)17(27)25-15(11-19(21,22)23)28-12-5-2-1-3-6-12/h1-7,10,14-15,26H,8-9,11H2,(H,25,27)/t14-,15?,18-/m0/s1.
What are the key properties of (5S,8S)-5-fluoro-8-hydroxy-N-(3,3,3-trifluoro-1-phenoxypropyl)-7,8-dihydro-6H-quinoline-5-carboxamide?
(5S,8S)-5-fluoro-8-hydroxy-N-(3,3,3-trifluoro-1-phenoxypropyl)-7,8-dihydro-6H-quinoline-5-carboxamide has a molecular weight of 398.36 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S)-5-fluoro-8-hydroxy-N-(3,3,3-trifluoro-1-phenoxypropyl)-7,8-dihydro-6H-quinoline-5-carboxamide is sourced from PubChem (CID 155433784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).