[5-(2-hydroxyethylsulfinyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone

C26H37F3N2O4S — CID 58784520

IUPAC[5-(2-hydroxyethylsulfinyl)-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)N2CCc3c(cc(C(F)(F)F)cc3S(=O)CCO)C2)CC[C@@H](NC2CCOCC2)C1
InChIInChI=1S/C26H37F3N2O4S/c1-17(2)25(7-3-21(15-25)30-20-5-10-35-11-6-20)24(33)31-8-4-22-18(16-31)13-19(26(27,28)29)14-23(22)36(34)12-9-32/h13-14,17,20-21,30,32H,3-12,15-16H2,1-2H3/t21-,25+,36?/m1/s1
InChIKeyJUIFRQGUJDCRCB-KNTCZSMKSA-N
MW530.65 g/mol
LogP3.65
Rot. Bonds7

About [5-(2-hydroxyethylsulfinyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone

[5-(2-hydroxyethylsulfinyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone (PubChem CID 58784520) has the molecular formula C26H37F3N2O4S and a molecular weight of 530.65 g/mol. Its IUPAC name is [5-(2-hydroxyethylsulfinyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone.

Molecular Properties

Compound Name[5-(2-hydroxyethylsulfinyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone
PubChem CID58784520
Molecular FormulaC26H37F3N2O4S
Molecular Weight530.65 g/mol
Exact Mass530.24
IUPAC Name[5-(2-hydroxyethylsulfinyl)-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)N2CCc3c(cc(C(F)(F)F)cc3S(=O)CCO)C2)CC[C@@H](NC2CCOCC2)C1
InChIInChI=1S/C26H37F3N2O4S/c1-17(2)25(7-3-21(15-25)30-20-5-10-35-11-6-20)24(33)31-8-4-22-18(16-31)13-19(26(27,28)29)14-23(22)36(34)12-9-32/h13-14,17,20-21,30,32H,3-12,15-16H2,1-2H3/t21-,25+,36?/m1/s1
InChIKeyJUIFRQGUJDCRCB-KNTCZSMKSA-N
XLogP3.65
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [5-(2-hydroxyethylsulfinyl)-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 [5-(2-hydroxyethylsulfinyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone?
The IUPAC name of [5-(2-hydroxyethylsulfinyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone (CID 58784520) is [5-(2-hydroxyethylsulfinyl)-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 [5-(2-hydroxyethylsulfinyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone?
The canonical SMILES for [5-(2-hydroxyethylsulfinyl)-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)N2CCc3c(cc(C(F)(F)F)cc3S(=O)CCO)C2)CC[C@@H](NC2CCOCC2)C1.
What is the InChIKey of [5-(2-hydroxyethylsulfinyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone?
The InChIKey is JUIFRQGUJDCRCB-KNTCZSMKSA-N. The full InChI is InChI=1S/C26H37F3N2O4S/c1-17(2)25(7-3-21(15-25)30-20-5-10-35-11-6-20)24(33)31-8-4-22-18(16-31)13-19(26(27,28)29)14-23(22)36(34)12-9-32/h13-14,17,20-21,30,32H,3-12,15-16H2,1-2H3/t21-,25+,36?/m1/s1.
What are the key properties of [5-(2-hydroxyethylsulfinyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone?
[5-(2-hydroxyethylsulfinyl)-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 530.65 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-hydroxyethylsulfinyl)-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 58784520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).