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

C25H37F3N2O2 — CID 142826829

IUPAC2-methylpropane;[3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCC(C)C.O=C(C1CCC(NC2CCOCC2)C1)N1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C21H27F3N2O2.C4H10/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;1-4(2)3/h1,3,11,15,18-19,25H,2,4-10,12-13H2;4H,1-3H3
InChIKeyLJWSYIFZFYLABS-UHFFFAOYSA-N
MW454.58 g/mol
LogP5.19
Rot. Bonds3

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

2-methylpropane;[3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 142826829) has the molecular formula C25H37F3N2O2 and a molecular weight of 454.58 g/mol. Its IUPAC name is 2-methylpropane;[3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name2-methylpropane;[3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID142826829
Molecular FormulaC25H37F3N2O2
Molecular Weight454.58 g/mol
Exact Mass454.28
IUPAC Name2-methylpropane;[3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCC(C)C.O=C(C1CCC(NC2CCOCC2)C1)N1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C21H27F3N2O2.C4H10/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;1-4(2)3/h1,3,11,15,18-19,25H,2,4-10,12-13H2;4H,1-3H3
InChIKeyLJWSYIFZFYLABS-UHFFFAOYSA-N
XLogP5.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.58
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;methanethiol;[3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 142827006
[(1S)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 142826940
ethane;[3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane
CID 142976905
[(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
[3-[(3-methoxyoxan-4-yl)amino]cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;2-methylpropane
CID 143046584
[(3R)-1-methylsulfonyl-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 11627025

Frequently Asked Questions

What is the IUPAC name of 2-methylpropane;[3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of 2-methylpropane;[3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 142826829) is 2-methylpropane;[3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for 2-methylpropane;[3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for 2-methylpropane;[3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CC(C)C.O=C(C1CCC(NC2CCOCC2)C1)N1CCc2ccc(C(F)(F)F)cc2C1.
What is the InChIKey of 2-methylpropane;[3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is LJWSYIFZFYLABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N2O2.C4H10/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;1-4(2)3/h1,3,11,15,18-19,25H,2,4-10,12-13H2;4H,1-3H3.
What are the key properties of 2-methylpropane;[3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
2-methylpropane;[3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 454.58 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropane;[3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 142826829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).