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

C29H39FN6O3 — CID 159841525

IUPAC2-[N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]-N-pentylacetamide;methane
SMILESC.CCCCCNC(=O)CN(CC(=O)N(C)N1Cc2ccc(F)cc2C1)c1cc(-c2nc(C)no2)ccc1C
InChIInChI=1S/C28H35FN6O3.CH4/c1-5-6-7-12-30-26(36)17-34(25-14-21(9-8-19(25)2)28-31-20(3)32-38-28)18-27(37)33(4)35-15-22-10-11-24(29)13-23(22)16-35;/h8-11,13-14H,5-7,12,15-18H2,1-4H3,(H,30,36);1H4
InChIKeyNOSUUPCGPHHPQC-UHFFFAOYSA-N
MW538.67 g/mol
LogP4.63
Rot. Bonds11

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

2-[N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]-N-pentylacetamide;methane (PubChem CID 159841525) has the molecular formula C29H39FN6O3 and a molecular weight of 538.67 g/mol. Its IUPAC name is 2-[N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]-N-pentylacetamide;methane.

Molecular Properties

Compound Name2-[N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]-N-pentylacetamide;methane
PubChem CID159841525
Molecular FormulaC29H39FN6O3
Molecular Weight538.67 g/mol
Exact Mass538.31
IUPAC Name2-[N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]-N-pentylacetamide;methane
SMILESC.CCCCCNC(=O)CN(CC(=O)N(C)N1Cc2ccc(F)cc2C1)c1cc(-c2nc(C)no2)ccc1C
InChIInChI=1S/C28H35FN6O3.CH4/c1-5-6-7-12-30-26(36)17-34(25-14-21(9-8-19(25)2)28-31-20(3)32-38-28)18-27(37)33(4)35-15-22-10-11-24(29)13-23(22)16-35;/h8-11,13-14H,5-7,12,15-18H2,1-4H3,(H,30,36);1H4
InChIKeyNOSUUPCGPHHPQC-UHFFFAOYSA-N
XLogP4.63
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.67
LogP ≤ 54.63
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-[N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]-N-pentylacetamide;methane?
The IUPAC name of 2-[N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]-N-pentylacetamide;methane (CID 159841525) is 2-[N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]-N-pentylacetamide;methane.
What is the SMILES notation for 2-[N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]-N-pentylacetamide;methane?
The canonical SMILES for 2-[N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]-N-pentylacetamide;methane is C.CCCCCNC(=O)CN(CC(=O)N(C)N1Cc2ccc(F)cc2C1)c1cc(-c2nc(C)no2)ccc1C.
What is the InChIKey of 2-[N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]-N-pentylacetamide;methane?
The InChIKey is NOSUUPCGPHHPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN6O3.CH4/c1-5-6-7-12-30-26(36)17-34(25-14-21(9-8-19(25)2)28-31-20(3)32-38-28)18-27(37)33(4)35-15-22-10-11-24(29)13-23(22)16-35;/h8-11,13-14H,5-7,12,15-18H2,1-4H3,(H,30,36);1H4.
What are the key properties of 2-[N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]-N-pentylacetamide;methane?
2-[N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]-N-pentylacetamide;methane has a molecular weight of 538.67 g/mol, XLogP of 4.63, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]-N-pentylacetamide;methane is sourced from PubChem (CID 159841525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).