[(2R)-2-[5-[[3-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyl-1-oxoisoquinolin-2-yl]propyl] acetate

C24H22F4N2O4 — CID 59845728

IUPAC[(2R)-2-[5-[[3-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyl-1-oxoisoquinolin-2-yl]propyl] acetate
SMILESCC(=O)OC[C@@H](C)n1ccc2c(C(=O)NCc3ccc(C(F)(F)F)c(F)c3)c(C)ccc2c1=O
InChIInChI=1S/C24H22F4N2O4/c1-13-4-6-18-17(8-9-30(23(18)33)14(2)12-34-15(3)31)21(13)22(32)29-11-16-5-7-19(20(25)10-16)24(26,27)28/h4-10,14H,11-12H2,1-3H3,(H,29,32)/t14-/m1/s1
InChIKeyZZKBDBKFCIMXPT-CQSZACIVSA-N
MW478.44 g/mol
LogP4.52
Rot. Bonds6

About [(2R)-2-[5-[[3-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyl-1-oxoisoquinolin-2-yl]propyl] acetate

[(2R)-2-[5-[[3-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyl-1-oxoisoquinolin-2-yl]propyl] acetate (PubChem CID 59845728) has the molecular formula C24H22F4N2O4 and a molecular weight of 478.44 g/mol. Its IUPAC name is [(2R)-2-[5-[[3-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyl-1-oxoisoquinolin-2-yl]propyl] acetate.

Molecular Properties

Compound Name[(2R)-2-[5-[[3-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyl-1-oxoisoquinolin-2-yl]propyl] acetate
PubChem CID59845728
Molecular FormulaC24H22F4N2O4
Molecular Weight478.44 g/mol
Exact Mass478.15
IUPAC Name[(2R)-2-[5-[[3-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyl-1-oxoisoquinolin-2-yl]propyl] acetate
SMILESCC(=O)OC[C@@H](C)n1ccc2c(C(=O)NCc3ccc(C(F)(F)F)c(F)c3)c(C)ccc2c1=O
InChIInChI=1S/C24H22F4N2O4/c1-13-4-6-18-17(8-9-30(23(18)33)14(2)12-34-15(3)31)21(13)22(32)29-11-16-5-7-19(20(25)10-16)24(26,27)28/h4-10,14H,11-12H2,1-3H3,(H,29,32)/t14-/m1/s1
InChIKeyZZKBDBKFCIMXPT-CQSZACIVSA-N
XLogP4.52
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.44
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-2-[5-[[3-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyl-1-oxoisoquinolin-2-yl]propyl] acetate with MolForge

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Related Compounds

1-[1-(dimethylamino)propan-2-yl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methyl-2-oxopyridine-3-carboxamide
CID 172672420
N-[6-chloro-2-[(2S)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59845708
[(2R)-2-(5-amino-1-oxoisoquinolin-2-yl)propyl] acetate
CID 59515825
N-[6-cyclopropyl-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 25013921
acetic acid;[(2R)-2-(5-iodo-1-oxoisoquinolin-2-yl)propyl] acetate
CID 162322187
[(2R)-2-[6-chloro-5-[(1-hydroxycycloheptyl)methylcarbamoyl]-1-oxoisoquinolin-2-yl]propyl] acetate;6-chloro-N-[(1-hydroxycycloheptyl)methyl]-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinoline-5-carboxamide
CID 160733585
2-[5-[[2-(1-adamantyl)acetyl]amino]-6-methyl-1-oxoisoquinolin-2-yl]propyl acetate
CID 66648904
2-(1-amino-1-oxopropan-2-yl)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-oxoisoquinoline-5-carboxamide
CID 67202881
N-[(4-chloro-3-fluorophenyl)methyl]-4-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carboxamide
CID 172655796
N-[2-(1-hydroxypropan-2-yl)-6-methyl-1-oxoisoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 58973973
N-[2-[(2R)-1-hydroxypropan-2-yl]-6-methyl-1-oxoisoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 25013925
(2R)-2-[5-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
CID 59515697

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[5-[[3-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyl-1-oxoisoquinolin-2-yl]propyl] acetate?
The IUPAC name of [(2R)-2-[5-[[3-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyl-1-oxoisoquinolin-2-yl]propyl] acetate (CID 59845728) is [(2R)-2-[5-[[3-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyl-1-oxoisoquinolin-2-yl]propyl] acetate.
What is the SMILES notation for [(2R)-2-[5-[[3-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyl-1-oxoisoquinolin-2-yl]propyl] acetate?
The canonical SMILES for [(2R)-2-[5-[[3-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyl-1-oxoisoquinolin-2-yl]propyl] acetate is CC(=O)OC[C@@H](C)n1ccc2c(C(=O)NCc3ccc(C(F)(F)F)c(F)c3)c(C)ccc2c1=O.
What is the InChIKey of [(2R)-2-[5-[[3-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyl-1-oxoisoquinolin-2-yl]propyl] acetate?
The InChIKey is ZZKBDBKFCIMXPT-CQSZACIVSA-N. The full InChI is InChI=1S/C24H22F4N2O4/c1-13-4-6-18-17(8-9-30(23(18)33)14(2)12-34-15(3)31)21(13)22(32)29-11-16-5-7-19(20(25)10-16)24(26,27)28/h4-10,14H,11-12H2,1-3H3,(H,29,32)/t14-/m1/s1.
What are the key properties of [(2R)-2-[5-[[3-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyl-1-oxoisoquinolin-2-yl]propyl] acetate?
[(2R)-2-[5-[[3-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyl-1-oxoisoquinolin-2-yl]propyl] acetate has a molecular weight of 478.44 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[5-[[3-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyl-1-oxoisoquinolin-2-yl]propyl] acetate is sourced from PubChem (CID 59845728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).