1-ethyl-4-fluorobenzene;4-[5-[2-[[2-imino-2-(2-methylphenyl)acetyl]amino]-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxobutanamide

C32H42FN5O4 — CID 143855937

IUPAC1-ethyl-4-fluorobenzene;4-[5-[2-[[2-imino-2-(2-methylphenyl)acetyl]amino]-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxobutanamide
SMILESCCc1ccc(F)cc1.[H]/N=C(/C(=O)NC(C(=O)N1CC2CC1CN2C(=O)CCC(N)=O)C(C)(C)C)c1ccccc1C
InChIInChI=1S/C24H33N5O4.C8H9F/c1-14-7-5-6-8-17(14)20(26)22(32)27-21(24(2,3)4)23(33)29-13-15-11-16(29)12-28(15)19(31)10-9-18(25)30;1-2-7-3-5-8(9)6-4-7/h5-8,15-16,21,26H,9-13H2,1-4H3,(H2,25,30)(H,27,32);3-6H,2H2,1H3/b26-20+;
InChIKeyMBPLAFHEALOLPO-ZFUDNRMFSA-N
MW579.72 g/mol
LogP3.36
Rot. Bonds8

About 1-ethyl-4-fluorobenzene;4-[5-[2-[[2-imino-2-(2-methylphenyl)acetyl]amino]-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxobutanamide

1-ethyl-4-fluorobenzene;4-[5-[2-[[2-imino-2-(2-methylphenyl)acetyl]amino]-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxobutanamide (PubChem CID 143855937) has the molecular formula C32H42FN5O4 and a molecular weight of 579.72 g/mol. Its IUPAC name is 1-ethyl-4-fluorobenzene;4-[5-[2-[[2-imino-2-(2-methylphenyl)acetyl]amino]-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxobutanamide.

Molecular Properties

Compound Name1-ethyl-4-fluorobenzene;4-[5-[2-[[2-imino-2-(2-methylphenyl)acetyl]amino]-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxobutanamide
PubChem CID143855937
Molecular FormulaC32H42FN5O4
Molecular Weight579.72 g/mol
Exact Mass579.32
IUPAC Name1-ethyl-4-fluorobenzene;4-[5-[2-[[2-imino-2-(2-methylphenyl)acetyl]amino]-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxobutanamide
SMILESCCc1ccc(F)cc1.[H]/N=C(/C(=O)NC(C(=O)N1CC2CC1CN2C(=O)CCC(N)=O)C(C)(C)C)c1ccccc1C
InChIInChI=1S/C24H33N5O4.C8H9F/c1-14-7-5-6-8-17(14)20(26)22(32)27-21(24(2,3)4)23(33)29-13-15-11-16(29)12-28(15)19(31)10-9-18(25)30;1-2-7-3-5-8(9)6-4-7/h5-8,15-16,21,26H,9-13H2,1-4H3,(H2,25,30)(H,27,32);3-6H,2H2,1H3/b26-20+;
InChIKeyMBPLAFHEALOLPO-ZFUDNRMFSA-N
XLogP3.36
TPSA136.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.72
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-fluorobenzene;4-[5-[2-[[2-imino-2-(2-methylphenyl)acetyl]amino]-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxobutanamide?
The IUPAC name of 1-ethyl-4-fluorobenzene;4-[5-[2-[[2-imino-2-(2-methylphenyl)acetyl]amino]-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxobutanamide (CID 143855937) is 1-ethyl-4-fluorobenzene;4-[5-[2-[[2-imino-2-(2-methylphenyl)acetyl]amino]-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxobutanamide.
What is the SMILES notation for 1-ethyl-4-fluorobenzene;4-[5-[2-[[2-imino-2-(2-methylphenyl)acetyl]amino]-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxobutanamide?
The canonical SMILES for 1-ethyl-4-fluorobenzene;4-[5-[2-[[2-imino-2-(2-methylphenyl)acetyl]amino]-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxobutanamide is CCc1ccc(F)cc1.[H]/N=C(/C(=O)NC(C(=O)N1CC2CC1CN2C(=O)CCC(N)=O)C(C)(C)C)c1ccccc1C.
What is the InChIKey of 1-ethyl-4-fluorobenzene;4-[5-[2-[[2-imino-2-(2-methylphenyl)acetyl]amino]-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxobutanamide?
The InChIKey is MBPLAFHEALOLPO-ZFUDNRMFSA-N. The full InChI is InChI=1S/C24H33N5O4.C8H9F/c1-14-7-5-6-8-17(14)20(26)22(32)27-21(24(2,3)4)23(33)29-13-15-11-16(29)12-28(15)19(31)10-9-18(25)30;1-2-7-3-5-8(9)6-4-7/h5-8,15-16,21,26H,9-13H2,1-4H3,(H2,25,30)(H,27,32);3-6H,2H2,1H3/b26-20+;.
What are the key properties of 1-ethyl-4-fluorobenzene;4-[5-[2-[[2-imino-2-(2-methylphenyl)acetyl]amino]-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxobutanamide?
1-ethyl-4-fluorobenzene;4-[5-[2-[[2-imino-2-(2-methylphenyl)acetyl]amino]-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxobutanamide has a molecular weight of 579.72 g/mol, XLogP of 3.36, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-fluorobenzene;4-[5-[2-[[2-imino-2-(2-methylphenyl)acetyl]amino]-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxobutanamide is sourced from PubChem (CID 143855937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).