2-[3-[(3-fluorooxan-4-yl)amino]-1-methylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one;propane

C25H34F4N2O3 — CID 143137059

IUPAC2-[3-[(3-fluorooxan-4-yl)amino]-1-methylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one;propane
SMILESCC1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2=O)CCC(NC2CCOCC2F)C1.CCC
InChIInChI=1S/C22H26F4N2O3.C3H8/c1-21(7-4-15(11-21)27-18-6-9-31-12-17(18)23)20(30)28-8-5-13-2-3-14(22(24,25)26)10-16(13)19(28)29;1-3-2/h2-3,10,15,17-18,27H,4-9,11-12H2,1H3;3H2,1-2H3
InChIKeyWCMVPTIXNYSTBO-UHFFFAOYSA-N
MW486.55 g/mol
LogP4.92
Rot. Bonds3

About 2-[3-[(3-fluorooxan-4-yl)amino]-1-methylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one;propane

2-[3-[(3-fluorooxan-4-yl)amino]-1-methylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one;propane (PubChem CID 143137059) has the molecular formula C25H34F4N2O3 and a molecular weight of 486.55 g/mol. Its IUPAC name is 2-[3-[(3-fluorooxan-4-yl)amino]-1-methylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one;propane.

Molecular Properties

Compound Name2-[3-[(3-fluorooxan-4-yl)amino]-1-methylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one;propane
PubChem CID143137059
Molecular FormulaC25H34F4N2O3
Molecular Weight486.55 g/mol
Exact Mass486.25
IUPAC Name2-[3-[(3-fluorooxan-4-yl)amino]-1-methylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one;propane
SMILESCC1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2=O)CCC(NC2CCOCC2F)C1.CCC
InChIInChI=1S/C22H26F4N2O3.C3H8/c1-21(7-4-15(11-21)27-18-6-9-31-12-17(18)23)20(30)28-8-5-13-2-3-14(22(24,25)26)10-16(13)19(28)29;1-3-2/h2-3,10,15,17-18,27H,4-9,11-12H2,1H3;3H2,1-2H3
InChIKeyWCMVPTIXNYSTBO-UHFFFAOYSA-N
XLogP4.92
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[1-methyl-3-[(3-methyloxan-4-yl)amino]cyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate;propane
CID 142826891
[(1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 58784550
2-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one
CID 142827000
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)-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;2,2,2-trifluoro-1-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 158279913
[(1R,3S)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-cinnolin-2-yl]methanone
CID 10252635
[(3R)-1-methylsulfonyl-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 11627025
[(1S,3R)-3-[(3-hydroxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;(4-oxooxan-3-yl) 3-chlorobenzoate
CID 157224316
1-oxo-7-(trifluoromethyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydroisoquinoline-2-carboxamide
CID 122371222
[(3R)-3-[(3-ethoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 90968671
[(3R)-3-[[(3S)-3-ethyloxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 91240996
[(1S)-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 58585440

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-fluorooxan-4-yl)amino]-1-methylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one;propane?
The IUPAC name of 2-[3-[(3-fluorooxan-4-yl)amino]-1-methylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one;propane (CID 143137059) is 2-[3-[(3-fluorooxan-4-yl)amino]-1-methylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one;propane.
What is the SMILES notation for 2-[3-[(3-fluorooxan-4-yl)amino]-1-methylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one;propane?
The canonical SMILES for 2-[3-[(3-fluorooxan-4-yl)amino]-1-methylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one;propane is CC1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2=O)CCC(NC2CCOCC2F)C1.CCC.
What is the InChIKey of 2-[3-[(3-fluorooxan-4-yl)amino]-1-methylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one;propane?
The InChIKey is WCMVPTIXNYSTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F4N2O3.C3H8/c1-21(7-4-15(11-21)27-18-6-9-31-12-17(18)23)20(30)28-8-5-13-2-3-14(22(24,25)26)10-16(13)19(28)29;1-3-2/h2-3,10,15,17-18,27H,4-9,11-12H2,1H3;3H2,1-2H3.
What are the key properties of 2-[3-[(3-fluorooxan-4-yl)amino]-1-methylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one;propane?
2-[3-[(3-fluorooxan-4-yl)amino]-1-methylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one;propane has a molecular weight of 486.55 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-fluorooxan-4-yl)amino]-1-methylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one;propane is sourced from PubChem (CID 143137059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).