2-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-7-ethenyl-5-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one

C28H24F4N2O — CID 166572571

IUPAC2-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-7-ethenyl-5-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one
SMILESC=Cc1cc2c(c(-c3cccnc3C(F)(F)F)c1)CCN([C@H](c1ccc(F)c(C)c1)C1CC1)C2=O
InChIInChI=1S/C28H24F4N2O/c1-3-17-14-22(21-5-4-11-33-26(21)28(30,31)32)20-10-12-34(27(35)23(20)15-17)25(18-6-7-18)19-8-9-24(29)16(2)13-19/h3-5,8-9,11,13-15,18,25H,1,6-7,10,12H2,2H3/t25-/m0/s1
InChIKeyUSBMQGBRUMPMLH-VWLOTQADSA-N
MW480.51 g/mol
LogP7.01
Rot. Bonds5

About 2-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-7-ethenyl-5-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one

2-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-7-ethenyl-5-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 166572571) has the molecular formula C28H24F4N2O and a molecular weight of 480.51 g/mol. Its IUPAC name is 2-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-7-ethenyl-5-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-7-ethenyl-5-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one
PubChem CID166572571
Molecular FormulaC28H24F4N2O
Molecular Weight480.51 g/mol
Exact Mass480.18
IUPAC Name2-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-7-ethenyl-5-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one
SMILESC=Cc1cc2c(c(-c3cccnc3C(F)(F)F)c1)CCN([C@H](c1ccc(F)c(C)c1)C1CC1)C2=O
InChIInChI=1S/C28H24F4N2O/c1-3-17-14-22(21-5-4-11-33-26(21)28(30,31)32)20-10-12-34(27(35)23(20)15-17)25(18-6-7-18)19-8-9-24(29)16(2)13-19/h3-5,8-9,11,13-15,18,25H,1,6-7,10,12H2,2H3/t25-/m0/s1
InChIKeyUSBMQGBRUMPMLH-VWLOTQADSA-N
XLogP7.01
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.51
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-7-ethenyl-5-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-7-ethenyl-5-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one (CID 166572571) is 2-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-7-ethenyl-5-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-7-ethenyl-5-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-7-ethenyl-5-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one is C=Cc1cc2c(c(-c3cccnc3C(F)(F)F)c1)CCN([C@H](c1ccc(F)c(C)c1)C1CC1)C2=O.
What is the InChIKey of 2-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-7-ethenyl-5-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is USBMQGBRUMPMLH-VWLOTQADSA-N. The full InChI is InChI=1S/C28H24F4N2O/c1-3-17-14-22(21-5-4-11-33-26(21)28(30,31)32)20-10-12-34(27(35)23(20)15-17)25(18-6-7-18)19-8-9-24(29)16(2)13-19/h3-5,8-9,11,13-15,18,25H,1,6-7,10,12H2,2H3/t25-/m0/s1.
What are the key properties of 2-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-7-ethenyl-5-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one?
2-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-7-ethenyl-5-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 480.51 g/mol, XLogP of 7.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-7-ethenyl-5-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 166572571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).