[1-[3-fluoro-2-(phenylcarbamoyl)anilino]-5,5-dimethyl-1-oxohexan-2-yl] carbamate

C22H26FN3O4 — CID 134305557

IUPAC[1-[3-fluoro-2-(phenylcarbamoyl)anilino]-5,5-dimethyl-1-oxohexan-2-yl] carbamate
SMILESCC(C)(C)CCC(OC(N)=O)C(=O)Nc1cccc(F)c1C(=O)Nc1ccccc1
InChIInChI=1S/C22H26FN3O4/c1-22(2,3)13-12-17(30-21(24)29)19(27)26-16-11-7-10-15(23)18(16)20(28)25-14-8-5-4-6-9-14/h4-11,17H,12-13H2,1-3H3,(H2,24,29)(H,25,28)(H,26,27)
InChIKeyLGBXCFPBNUAIGJ-UHFFFAOYSA-N
MW415.47 g/mol
LogP4.31
Rot. Bonds7

About [1-[3-fluoro-2-(phenylcarbamoyl)anilino]-5,5-dimethyl-1-oxohexan-2-yl] carbamate

[1-[3-fluoro-2-(phenylcarbamoyl)anilino]-5,5-dimethyl-1-oxohexan-2-yl] carbamate (PubChem CID 134305557) has the molecular formula C22H26FN3O4 and a molecular weight of 415.47 g/mol. Its IUPAC name is [1-[3-fluoro-2-(phenylcarbamoyl)anilino]-5,5-dimethyl-1-oxohexan-2-yl] carbamate.

Molecular Properties

Compound Name[1-[3-fluoro-2-(phenylcarbamoyl)anilino]-5,5-dimethyl-1-oxohexan-2-yl] carbamate
PubChem CID134305557
Molecular FormulaC22H26FN3O4
Molecular Weight415.47 g/mol
Exact Mass415.19
IUPAC Name[1-[3-fluoro-2-(phenylcarbamoyl)anilino]-5,5-dimethyl-1-oxohexan-2-yl] carbamate
SMILESCC(C)(C)CCC(OC(N)=O)C(=O)Nc1cccc(F)c1C(=O)Nc1ccccc1
InChIInChI=1S/C22H26FN3O4/c1-22(2,3)13-12-17(30-21(24)29)19(27)26-16-11-7-10-15(23)18(16)20(28)25-14-8-5-4-6-9-14/h4-11,17H,12-13H2,1-3H3,(H2,24,29)(H,25,28)(H,26,27)
InChIKeyLGBXCFPBNUAIGJ-UHFFFAOYSA-N
XLogP4.31
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[3-fluoro-2-(phenylcarbamoyl)anilino]-5,5-dimethyl-1-oxohexan-2-yl] carbamate?
The IUPAC name of [1-[3-fluoro-2-(phenylcarbamoyl)anilino]-5,5-dimethyl-1-oxohexan-2-yl] carbamate (CID 134305557) is [1-[3-fluoro-2-(phenylcarbamoyl)anilino]-5,5-dimethyl-1-oxohexan-2-yl] carbamate.
What is the SMILES notation for [1-[3-fluoro-2-(phenylcarbamoyl)anilino]-5,5-dimethyl-1-oxohexan-2-yl] carbamate?
The canonical SMILES for [1-[3-fluoro-2-(phenylcarbamoyl)anilino]-5,5-dimethyl-1-oxohexan-2-yl] carbamate is CC(C)(C)CCC(OC(N)=O)C(=O)Nc1cccc(F)c1C(=O)Nc1ccccc1.
What is the InChIKey of [1-[3-fluoro-2-(phenylcarbamoyl)anilino]-5,5-dimethyl-1-oxohexan-2-yl] carbamate?
The InChIKey is LGBXCFPBNUAIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O4/c1-22(2,3)13-12-17(30-21(24)29)19(27)26-16-11-7-10-15(23)18(16)20(28)25-14-8-5-4-6-9-14/h4-11,17H,12-13H2,1-3H3,(H2,24,29)(H,25,28)(H,26,27).
What are the key properties of [1-[3-fluoro-2-(phenylcarbamoyl)anilino]-5,5-dimethyl-1-oxohexan-2-yl] carbamate?
[1-[3-fluoro-2-(phenylcarbamoyl)anilino]-5,5-dimethyl-1-oxohexan-2-yl] carbamate has a molecular weight of 415.47 g/mol, XLogP of 4.31, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-fluoro-2-(phenylcarbamoyl)anilino]-5,5-dimethyl-1-oxohexan-2-yl] carbamate is sourced from PubChem (CID 134305557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).