ethane;methanethiol;[3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C24H37F3N2O2S — CID 142827006

IUPACethane;methanethiol;[3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCC.CS.O=C(C1CCC(NC2CCOCC2)C1)N1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C21H27F3N2O2.C2H6.CH4S/c22-21(23,24)17-3-1-14-5-8-26(13-16(14)11-17)20(27)15-2-4-19(12-15)25-18-6-9-28-10-7-18;2*1-2/h1,3,11,15,18-19,25H,2,4-10,12-13H2;1-2H3;2H,1H3
InChIKeyLDIUEMBDCSPLRQ-UHFFFAOYSA-N
MW474.63 g/mol
LogP5.10
Rot. Bonds3

About ethane;methanethiol;[3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

ethane;methanethiol;[3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 142827006) has the molecular formula C24H37F3N2O2S and a molecular weight of 474.63 g/mol. Its IUPAC name is ethane;methanethiol;[3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Nameethane;methanethiol;[3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID142827006
Molecular FormulaC24H37F3N2O2S
Molecular Weight474.63 g/mol
Exact Mass474.25
IUPAC Nameethane;methanethiol;[3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCC.CS.O=C(C1CCC(NC2CCOCC2)C1)N1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C21H27F3N2O2.C2H6.CH4S/c22-21(23,24)17-3-1-14-5-8-26(13-16(14)11-17)20(27)15-2-4-19(12-15)25-18-6-9-28-10-7-18;2*1-2/h1,3,11,15,18-19,25H,2,4-10,12-13H2;1-2H3;2H,1H3
InChIKeyLDIUEMBDCSPLRQ-UHFFFAOYSA-N
XLogP5.10
TPSA41.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.63
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-methylpropane;[3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 142826829
ethane;[3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane
CID 142976905
[(1S)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 142826940
[(3R)-3-(3-oxabicyclo[3.2.1]octan-8-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane
CID 142826796
cyclobutane;[3-(oxan-4-ylamino)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 142826435
[5-amino-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(oxan-4-ylamino)cyclopentyl]methanone
CID 142826952
(7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(oxan-4-ylamino)cyclopentyl]methanone;propane
CID 142827089
[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(oxan-4-ylamino)cyclopentyl]methanone
CID 142827013
[3-[(4-hydroxy-4-pyrimidin-2-ylcyclohexyl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 143146220
3-[3-(oxan-4-ylamino)cyclopentanecarbonyl]-6-(trifluoromethyl)-2,4-dihydroquinazoline-1-carboxamide
CID 142943070
[(3R)-1-methylsulfonyl-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 11627025
[4-(aminosulfanylamino)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(oxan-4-ylamino)cyclopentyl]methanone;propane
CID 142826926

Frequently Asked Questions

What is the IUPAC name of ethane;methanethiol;[3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of ethane;methanethiol;[3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 142827006) is ethane;methanethiol;[3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for ethane;methanethiol;[3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for ethane;methanethiol;[3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CC.CS.O=C(C1CCC(NC2CCOCC2)C1)N1CCc2ccc(C(F)(F)F)cc2C1.
What is the InChIKey of ethane;methanethiol;[3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is LDIUEMBDCSPLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N2O2.C2H6.CH4S/c22-21(23,24)17-3-1-14-5-8-26(13-16(14)11-17)20(27)15-2-4-19(12-15)25-18-6-9-28-10-7-18;2*1-2/h1,3,11,15,18-19,25H,2,4-10,12-13H2;1-2H3;2H,1H3.
What are the key properties of ethane;methanethiol;[3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
ethane;methanethiol;[3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 474.63 g/mol, XLogP of 5.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanethiol;[3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 142827006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).