[(1S,3R)-3-[(3-fluorooxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C24H31F5N2O2 — CID 10073604

IUPAC[(1S,3R)-3-[(3-fluorooxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCC(C)[C@]1(C(=O)N2CCc3c(F)cc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCOCC2F)C1
InChIInChI=1S/C24H31F5N2O2/c1-14(2)23(6-3-17(11-23)30-21-5-8-33-13-20(21)26)22(32)31-7-4-18-15(12-31)9-16(10-19(18)25)24(27,28)29/h9-10,14,17,20-21,30H,3-8,11-13H2,1-2H3/t17-,20?,21?,23+/m1/s1
InChIKeyJBSPGSJLKZGIAH-BFQWXXPVSA-N
MW474.51 g/mol
LogP4.64
Rot. Bonds4

About [(1S,3R)-3-[(3-fluorooxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[(1S,3R)-3-[(3-fluorooxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 10073604) has the molecular formula C24H31F5N2O2 and a molecular weight of 474.51 g/mol. Its IUPAC name is [(1S,3R)-3-[(3-fluorooxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-[(3-fluorooxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID10073604
Molecular FormulaC24H31F5N2O2
Molecular Weight474.51 g/mol
Exact Mass474.23
IUPAC Name[(1S,3R)-3-[(3-fluorooxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCC(C)[C@]1(C(=O)N2CCc3c(F)cc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCOCC2F)C1
InChIInChI=1S/C24H31F5N2O2/c1-14(2)23(6-3-17(11-23)30-21-5-8-33-13-20(21)26)22(32)31-7-4-18-15(12-31)9-16(10-19(18)25)24(27,28)29/h9-10,14,17,20-21,30H,3-8,11-13H2,1-2H3/t17-,20?,21?,23+/m1/s1
InChIKeyJBSPGSJLKZGIAH-BFQWXXPVSA-N
XLogP4.64
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1S,3R)-3-[(3-fluorooxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[(3-fluorooxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of [(1S,3R)-3-[(3-fluorooxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 10073604) is [(1S,3R)-3-[(3-fluorooxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for [(1S,3R)-3-[(3-fluorooxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for [(1S,3R)-3-[(3-fluorooxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CC(C)[C@]1(C(=O)N2CCc3c(F)cc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCOCC2F)C1.
What is the InChIKey of [(1S,3R)-3-[(3-fluorooxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is JBSPGSJLKZGIAH-BFQWXXPVSA-N. The full InChI is InChI=1S/C24H31F5N2O2/c1-14(2)23(6-3-17(11-23)30-21-5-8-33-13-20(21)26)22(32)31-7-4-18-15(12-31)9-16(10-19(18)25)24(27,28)29/h9-10,14,17,20-21,30H,3-8,11-13H2,1-2H3/t17-,20?,21?,23+/m1/s1.
What are the key properties of [(1S,3R)-3-[(3-fluorooxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
[(1S,3R)-3-[(3-fluorooxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 474.51 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[(3-fluorooxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 10073604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).