[4,4-difluoro-7-(trifluoromethyl)-1,3-dihydroisoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone

C24H31F5N2O2 — CID 10073605

IUPAC[4,4-difluoro-7-(trifluoromethyl)-1,3-dihydroisoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone
SMILESCC(C)[C@]1(C(=O)N2Cc3cc(C(F)(F)F)ccc3C(F)(F)C2)CC[C@@H](NC2CCOCC2)C1
InChIInChI=1S/C24H31F5N2O2/c1-15(2)22(8-5-19(12-22)30-18-6-9-33-10-7-18)21(32)31-13-16-11-17(24(27,28)29)3-4-20(16)23(25,26)14-31/h3-4,11,15,18-19,30H,5-10,12-14H2,1-2H3/t19-,22+/m1/s1
InChIKeyGIOMIJVHOFRLFA-KNQAVFIVSA-N
MW474.51 g/mol
LogP5.10
Rot. Bonds4

About [4,4-difluoro-7-(trifluoromethyl)-1,3-dihydroisoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone

[4,4-difluoro-7-(trifluoromethyl)-1,3-dihydroisoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone (PubChem CID 10073605) has the molecular formula C24H31F5N2O2 and a molecular weight of 474.51 g/mol. Its IUPAC name is [4,4-difluoro-7-(trifluoromethyl)-1,3-dihydroisoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone.

Molecular Properties

Compound Name[4,4-difluoro-7-(trifluoromethyl)-1,3-dihydroisoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone
PubChem CID10073605
Molecular FormulaC24H31F5N2O2
Molecular Weight474.51 g/mol
Exact Mass474.23
IUPAC Name[4,4-difluoro-7-(trifluoromethyl)-1,3-dihydroisoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone
SMILESCC(C)[C@]1(C(=O)N2Cc3cc(C(F)(F)F)ccc3C(F)(F)C2)CC[C@@H](NC2CCOCC2)C1
InChIInChI=1S/C24H31F5N2O2/c1-15(2)22(8-5-19(12-22)30-18-6-9-33-10-7-18)21(32)31-13-16-11-17(24(27,28)29)3-4-20(16)23(25,26)14-31/h3-4,11,15,18-19,30H,5-10,12-14H2,1-2H3/t19-,22+/m1/s1
InChIKeyGIOMIJVHOFRLFA-KNQAVFIVSA-N
XLogP5.10
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.51
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [4,4-difluoro-7-(trifluoromethyl)-1,3-dihydroisoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4,4-difluoro-7-(trifluoromethyl)-1,3-dihydroisoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone?
The IUPAC name of [4,4-difluoro-7-(trifluoromethyl)-1,3-dihydroisoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone (CID 10073605) is [4,4-difluoro-7-(trifluoromethyl)-1,3-dihydroisoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone.
What is the SMILES notation for [4,4-difluoro-7-(trifluoromethyl)-1,3-dihydroisoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone?
The canonical SMILES for [4,4-difluoro-7-(trifluoromethyl)-1,3-dihydroisoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone is CC(C)[C@]1(C(=O)N2Cc3cc(C(F)(F)F)ccc3C(F)(F)C2)CC[C@@H](NC2CCOCC2)C1.
What is the InChIKey of [4,4-difluoro-7-(trifluoromethyl)-1,3-dihydroisoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone?
The InChIKey is GIOMIJVHOFRLFA-KNQAVFIVSA-N. The full InChI is InChI=1S/C24H31F5N2O2/c1-15(2)22(8-5-19(12-22)30-18-6-9-33-10-7-18)21(32)31-13-16-11-17(24(27,28)29)3-4-20(16)23(25,26)14-31/h3-4,11,15,18-19,30H,5-10,12-14H2,1-2H3/t19-,22+/m1/s1.
What are the key properties of [4,4-difluoro-7-(trifluoromethyl)-1,3-dihydroisoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone?
[4,4-difluoro-7-(trifluoromethyl)-1,3-dihydroisoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone has a molecular weight of 474.51 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-difluoro-7-(trifluoromethyl)-1,3-dihydroisoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone is sourced from PubChem (CID 10073605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).