2-[4-fluoro-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-pentylacetamide;methane

C29H38F2N6O3 — CID 158061681

IUPAC2-[4-fluoro-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-pentylacetamide;methane
SMILESC.CCCCCNC(=O)CN(CC(=O)N(C)N1Cc2ccc(F)cc2C1)c1cc(-c2noc(C)n2)c(F)cc1C
InChIInChI=1S/C28H34F2N6O3.CH4/c1-5-6-7-10-31-26(37)16-35(25-13-23(24(30)11-18(25)2)28-32-19(3)39-33-28)17-27(38)34(4)36-14-20-8-9-22(29)12-21(20)15-36;/h8-9,11-13H,5-7,10,14-17H2,1-4H3,(H,31,37);1H4
InChIKeyFKSNGALWBFPGAY-UHFFFAOYSA-N
MW556.66 g/mol
LogP4.77
Rot. Bonds11

About 2-[4-fluoro-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-pentylacetamide;methane

2-[4-fluoro-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-pentylacetamide;methane (PubChem CID 158061681) has the molecular formula C29H38F2N6O3 and a molecular weight of 556.66 g/mol. Its IUPAC name is 2-[4-fluoro-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-pentylacetamide;methane.

Molecular Properties

Compound Name2-[4-fluoro-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-pentylacetamide;methane
PubChem CID158061681
Molecular FormulaC29H38F2N6O3
Molecular Weight556.66 g/mol
Exact Mass556.30
IUPAC Name2-[4-fluoro-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-pentylacetamide;methane
SMILESC.CCCCCNC(=O)CN(CC(=O)N(C)N1Cc2ccc(F)cc2C1)c1cc(-c2noc(C)n2)c(F)cc1C
InChIInChI=1S/C28H34F2N6O3.CH4/c1-5-6-7-10-31-26(37)16-35(25-13-23(24(30)11-18(25)2)28-32-19(3)39-33-28)17-27(38)34(4)36-14-20-8-9-22(29)12-21(20)15-36;/h8-9,11-13H,5-7,10,14-17H2,1-4H3,(H,31,37);1H4
InChIKeyFKSNGALWBFPGAY-UHFFFAOYSA-N
XLogP4.77
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.66
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-pentylacetamide;methane?
The IUPAC name of 2-[4-fluoro-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-pentylacetamide;methane (CID 158061681) is 2-[4-fluoro-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-pentylacetamide;methane.
What is the SMILES notation for 2-[4-fluoro-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-pentylacetamide;methane?
The canonical SMILES for 2-[4-fluoro-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-pentylacetamide;methane is C.CCCCCNC(=O)CN(CC(=O)N(C)N1Cc2ccc(F)cc2C1)c1cc(-c2noc(C)n2)c(F)cc1C.
What is the InChIKey of 2-[4-fluoro-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-pentylacetamide;methane?
The InChIKey is FKSNGALWBFPGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N6O3.CH4/c1-5-6-7-10-31-26(37)16-35(25-13-23(24(30)11-18(25)2)28-32-19(3)39-33-28)17-27(38)34(4)36-14-20-8-9-22(29)12-21(20)15-36;/h8-9,11-13H,5-7,10,14-17H2,1-4H3,(H,31,37);1H4.
What are the key properties of 2-[4-fluoro-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-pentylacetamide;methane?
2-[4-fluoro-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-pentylacetamide;methane has a molecular weight of 556.66 g/mol, XLogP of 4.77, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-pentylacetamide;methane is sourced from PubChem (CID 158061681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).