[(4S)-4-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone

C24H32F4N2O2 — CID 10253543

IUPAC[(4S)-4-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone
SMILESCC(C)[C@]1(C(=O)N2Cc3cc(C(F)(F)F)ccc3[C@H](F)C2)CC[C@@H](NC2CCOCC2)C1
InChIInChI=1S/C24H32F4N2O2/c1-15(2)23(8-5-19(12-23)29-18-6-9-32-10-7-18)22(31)30-13-16-11-17(24(26,27)28)3-4-20(16)21(25)14-30/h3-4,11,15,18-19,21,29H,5-10,12-14H2,1-2H3/t19-,21-,23+/m1/s1
InChIKeyHWCUEPLAAREDST-LSWJPFSZSA-N
MW456.52 g/mol
LogP5.02
Rot. Bonds4

About [(4S)-4-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone

[(4S)-4-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone (PubChem CID 10253543) has the molecular formula C24H32F4N2O2 and a molecular weight of 456.52 g/mol. Its IUPAC name is [(4S)-4-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone.

Molecular Properties

Compound Name[(4S)-4-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone
PubChem CID10253543
Molecular FormulaC24H32F4N2O2
Molecular Weight456.52 g/mol
Exact Mass456.24
IUPAC Name[(4S)-4-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone
SMILESCC(C)[C@]1(C(=O)N2Cc3cc(C(F)(F)F)ccc3[C@H](F)C2)CC[C@@H](NC2CCOCC2)C1
InChIInChI=1S/C24H32F4N2O2/c1-15(2)23(8-5-19(12-23)29-18-6-9-32-10-7-18)22(31)30-13-16-11-17(24(26,27)28)3-4-20(16)21(25)14-30/h3-4,11,15,18-19,21,29H,5-10,12-14H2,1-2H3/t19-,21-,23+/m1/s1
InChIKeyHWCUEPLAAREDST-LSWJPFSZSA-N
XLogP5.02
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.52
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(4S)-4-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-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 [(4S)-4-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone?
The IUPAC name of [(4S)-4-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone (CID 10253543) is [(4S)-4-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone.
What is the SMILES notation for [(4S)-4-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone?
The canonical SMILES for [(4S)-4-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-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)ccc3[C@H](F)C2)CC[C@@H](NC2CCOCC2)C1.
What is the InChIKey of [(4S)-4-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone?
The InChIKey is HWCUEPLAAREDST-LSWJPFSZSA-N. The full InChI is InChI=1S/C24H32F4N2O2/c1-15(2)23(8-5-19(12-23)29-18-6-9-32-10-7-18)22(31)30-13-16-11-17(24(26,27)28)3-4-20(16)21(25)14-30/h3-4,11,15,18-19,21,29H,5-10,12-14H2,1-2H3/t19-,21-,23+/m1/s1.
What are the key properties of [(4S)-4-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone?
[(4S)-4-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone has a molecular weight of 456.52 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone is sourced from PubChem (CID 10253543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).