2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-(isoquinolin-5-ylamino)propan-2-ol

C25H27F3N2O — CID 11553707

IUPAC2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-(isoquinolin-5-ylamino)propan-2-ol
SMILESCCC1(CC(O)(CNc2cccc3cnccc23)C(F)(F)F)CCCc2ccccc21
InChIInChI=1S/C25H27F3N2O/c1-2-23(13-6-9-18-7-3-4-10-21(18)23)16-24(31,25(26,27)28)17-30-22-11-5-8-19-15-29-14-12-20(19)22/h3-5,7-8,10-12,14-15,30-31H,2,6,9,13,16-17H2,1H3
InChIKeyCNAHGVBTDVLLSD-UHFFFAOYSA-N
MW428.50 g/mol
LogP6.01
Rot. Bonds6

About 2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-(isoquinolin-5-ylamino)propan-2-ol

2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-(isoquinolin-5-ylamino)propan-2-ol (PubChem CID 11553707) has the molecular formula C25H27F3N2O and a molecular weight of 428.50 g/mol. Its IUPAC name is 2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-(isoquinolin-5-ylamino)propan-2-ol.

Molecular Properties

Compound Name2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-(isoquinolin-5-ylamino)propan-2-ol
PubChem CID11553707
Molecular FormulaC25H27F3N2O
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC Name2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-(isoquinolin-5-ylamino)propan-2-ol
SMILESCCC1(CC(O)(CNc2cccc3cnccc23)C(F)(F)F)CCCc2ccccc21
InChIInChI=1S/C25H27F3N2O/c1-2-23(13-6-9-18-7-3-4-10-21(18)23)16-24(31,25(26,27)28)17-30-22-11-5-8-19-15-29-14-12-20(19)22/h3-5,7-8,10-12,14-15,30-31H,2,6,9,13,16-17H2,1H3
InChIKeyCNAHGVBTDVLLSD-UHFFFAOYSA-N
XLogP6.01
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.50
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-(isoquinolin-5-ylamino)propan-2-ol?
The IUPAC name of 2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-(isoquinolin-5-ylamino)propan-2-ol (CID 11553707) is 2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-(isoquinolin-5-ylamino)propan-2-ol.
What is the SMILES notation for 2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-(isoquinolin-5-ylamino)propan-2-ol?
The canonical SMILES for 2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-(isoquinolin-5-ylamino)propan-2-ol is CCC1(CC(O)(CNc2cccc3cnccc23)C(F)(F)F)CCCc2ccccc21.
What is the InChIKey of 2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-(isoquinolin-5-ylamino)propan-2-ol?
The InChIKey is CNAHGVBTDVLLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O/c1-2-23(13-6-9-18-7-3-4-10-21(18)23)16-24(31,25(26,27)28)17-30-22-11-5-8-19-15-29-14-12-20(19)22/h3-5,7-8,10-12,14-15,30-31H,2,6,9,13,16-17H2,1H3.
What are the key properties of 2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-(isoquinolin-5-ylamino)propan-2-ol?
2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-(isoquinolin-5-ylamino)propan-2-ol has a molecular weight of 428.50 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-(isoquinolin-5-ylamino)propan-2-ol is sourced from PubChem (CID 11553707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).