1-[(2S,4R)-4-[2-(1,1-difluoroethoxy)anilino]-2-methyl-6-[3-(3,3,3-trifluoropropylamino)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone

C29H30F5N3O2 — CID 158848496

IUPAC1-[(2S,4R)-4-[2-(1,1-difluoroethoxy)anilino]-2-methyl-6-[3-(3,3,3-trifluoropropylamino)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3cccc(NCCC(F)(F)F)c3)cc2[C@H](Nc2ccccc2OC(C)(F)F)C[C@@H]1C
InChIInChI=1S/C29H30F5N3O2/c1-18-15-25(36-24-9-4-5-10-27(24)39-28(3,30)31)23-17-21(11-12-26(23)37(18)19(2)38)20-7-6-8-22(16-20)35-14-13-29(32,33)34/h4-12,16-18,25,35-36H,13-15H2,1-3H3/t18-,25+/m0/s1
InChIKeyZLKGPHOFNWONAY-AVRWGWEMSA-N
MW547.57 g/mol
LogP8.01
Rot. Bonds8

About 1-[(2S,4R)-4-[2-(1,1-difluoroethoxy)anilino]-2-methyl-6-[3-(3,3,3-trifluoropropylamino)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[(2S,4R)-4-[2-(1,1-difluoroethoxy)anilino]-2-methyl-6-[3-(3,3,3-trifluoropropylamino)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 158848496) has the molecular formula C29H30F5N3O2 and a molecular weight of 547.57 g/mol. Its IUPAC name is 1-[(2S,4R)-4-[2-(1,1-difluoroethoxy)anilino]-2-methyl-6-[3-(3,3,3-trifluoropropylamino)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-4-[2-(1,1-difluoroethoxy)anilino]-2-methyl-6-[3-(3,3,3-trifluoropropylamino)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID158848496
Molecular FormulaC29H30F5N3O2
Molecular Weight547.57 g/mol
Exact Mass547.23
IUPAC Name1-[(2S,4R)-4-[2-(1,1-difluoroethoxy)anilino]-2-methyl-6-[3-(3,3,3-trifluoropropylamino)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3cccc(NCCC(F)(F)F)c3)cc2[C@H](Nc2ccccc2OC(C)(F)F)C[C@@H]1C
InChIInChI=1S/C29H30F5N3O2/c1-18-15-25(36-24-9-4-5-10-27(24)39-28(3,30)31)23-17-21(11-12-26(23)37(18)19(2)38)20-7-6-8-22(16-20)35-14-13-29(32,33)34/h4-12,16-18,25,35-36H,13-15H2,1-3H3/t18-,25+/m0/s1
InChIKeyZLKGPHOFNWONAY-AVRWGWEMSA-N
XLogP8.01
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.57
LogP ≤ 58.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(2S,4R)-4-[2-(1,1-difluoroethoxy)anilino]-2-methyl-6-[3-(3,3,3-trifluoropropylamino)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-[2-(1,1-difluoroethoxy)anilino]-2-methyl-6-[3-(3,3,3-trifluoropropylamino)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(2S,4R)-4-[2-(1,1-difluoroethoxy)anilino]-2-methyl-6-[3-(3,3,3-trifluoropropylamino)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 158848496) is 1-[(2S,4R)-4-[2-(1,1-difluoroethoxy)anilino]-2-methyl-6-[3-(3,3,3-trifluoropropylamino)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,4R)-4-[2-(1,1-difluoroethoxy)anilino]-2-methyl-6-[3-(3,3,3-trifluoropropylamino)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,4R)-4-[2-(1,1-difluoroethoxy)anilino]-2-methyl-6-[3-(3,3,3-trifluoropropylamino)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1c2ccc(-c3cccc(NCCC(F)(F)F)c3)cc2[C@H](Nc2ccccc2OC(C)(F)F)C[C@@H]1C.
What is the InChIKey of 1-[(2S,4R)-4-[2-(1,1-difluoroethoxy)anilino]-2-methyl-6-[3-(3,3,3-trifluoropropylamino)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is ZLKGPHOFNWONAY-AVRWGWEMSA-N. The full InChI is InChI=1S/C29H30F5N3O2/c1-18-15-25(36-24-9-4-5-10-27(24)39-28(3,30)31)23-17-21(11-12-26(23)37(18)19(2)38)20-7-6-8-22(16-20)35-14-13-29(32,33)34/h4-12,16-18,25,35-36H,13-15H2,1-3H3/t18-,25+/m0/s1.
What are the key properties of 1-[(2S,4R)-4-[2-(1,1-difluoroethoxy)anilino]-2-methyl-6-[3-(3,3,3-trifluoropropylamino)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[(2S,4R)-4-[2-(1,1-difluoroethoxy)anilino]-2-methyl-6-[3-(3,3,3-trifluoropropylamino)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 547.57 g/mol, XLogP of 8.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-[2-(1,1-difluoroethoxy)anilino]-2-methyl-6-[3-(3,3,3-trifluoropropylamino)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 158848496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).