(5S,8S)-5-fluoro-8-hydroxy-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]-7,8-dihydro-6H-quinoline-5-carboxamide

C19H18F4N2O3 — CID 142429404

IUPAC(5S,8S)-5-fluoro-8-hydroxy-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]-7,8-dihydro-6H-quinoline-5-carboxamide
SMILESO=C(NCCOc1cccc(C(F)(F)F)c1)[C@]1(F)CC[C@H](O)c2ncccc21
InChIInChI=1S/C19H18F4N2O3/c20-18(7-6-15(26)16-14(18)5-2-8-24-16)17(27)25-9-10-28-13-4-1-3-12(11-13)19(21,22)23/h1-5,8,11,15,26H,6-7,9-10H2,(H,25,27)/t15-,18-/m0/s1
InChIKeyTWMAKKKBZIPRRA-YJBOKZPZSA-N
MW398.36 g/mol
LogP3.29
Rot. Bonds5

About (5S,8S)-5-fluoro-8-hydroxy-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]-7,8-dihydro-6H-quinoline-5-carboxamide

(5S,8S)-5-fluoro-8-hydroxy-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]-7,8-dihydro-6H-quinoline-5-carboxamide (PubChem CID 142429404) 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-[2-[3-(trifluoromethyl)phenoxy]ethyl]-7,8-dihydro-6H-quinoline-5-carboxamide.

Molecular Properties

Compound Name(5S,8S)-5-fluoro-8-hydroxy-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]-7,8-dihydro-6H-quinoline-5-carboxamide
PubChem CID142429404
Molecular FormulaC19H18F4N2O3
Molecular Weight398.36 g/mol
Exact Mass398.13
IUPAC Name(5S,8S)-5-fluoro-8-hydroxy-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]-7,8-dihydro-6H-quinoline-5-carboxamide
SMILESO=C(NCCOc1cccc(C(F)(F)F)c1)[C@]1(F)CC[C@H](O)c2ncccc21
InChIInChI=1S/C19H18F4N2O3/c20-18(7-6-15(26)16-14(18)5-2-8-24-16)17(27)25-9-10-28-13-4-1-3-12(11-13)19(21,22)23/h1-5,8,11,15,26H,6-7,9-10H2,(H,25,27)/t15-,18-/m0/s1
InChIKeyTWMAKKKBZIPRRA-YJBOKZPZSA-N
XLogP3.29
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 ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S,8S)-5-fluoro-8-hydroxy-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]-7,8-dihydro-6H-quinoline-5-carboxamide?
The IUPAC name of (5S,8S)-5-fluoro-8-hydroxy-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]-7,8-dihydro-6H-quinoline-5-carboxamide (CID 142429404) is (5S,8S)-5-fluoro-8-hydroxy-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]-7,8-dihydro-6H-quinoline-5-carboxamide.
What is the SMILES notation for (5S,8S)-5-fluoro-8-hydroxy-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]-7,8-dihydro-6H-quinoline-5-carboxamide?
The canonical SMILES for (5S,8S)-5-fluoro-8-hydroxy-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]-7,8-dihydro-6H-quinoline-5-carboxamide is O=C(NCCOc1cccc(C(F)(F)F)c1)[C@]1(F)CC[C@H](O)c2ncccc21.
What is the InChIKey of (5S,8S)-5-fluoro-8-hydroxy-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]-7,8-dihydro-6H-quinoline-5-carboxamide?
The InChIKey is TWMAKKKBZIPRRA-YJBOKZPZSA-N. The full InChI is InChI=1S/C19H18F4N2O3/c20-18(7-6-15(26)16-14(18)5-2-8-24-16)17(27)25-9-10-28-13-4-1-3-12(11-13)19(21,22)23/h1-5,8,11,15,26H,6-7,9-10H2,(H,25,27)/t15-,18-/m0/s1.
What are the key properties of (5S,8S)-5-fluoro-8-hydroxy-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]-7,8-dihydro-6H-quinoline-5-carboxamide?
(5S,8S)-5-fluoro-8-hydroxy-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]-7,8-dihydro-6H-quinoline-5-carboxamide has a molecular weight of 398.36 g/mol, XLogP of 3.29, 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-[2-[3-(trifluoromethyl)phenoxy]ethyl]-7,8-dihydro-6H-quinoline-5-carboxamide is sourced from PubChem (CID 142429404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).