tert-butyl N-[(2S)-1-[2-[(2,6-difluoroanilino)carbamoyl]-3-fluoroanilino]-1-oxobutan-2-yl]carbamate

C22H25F3N4O4 — CID 90063486

IUPACtert-butyl N-[(2S)-1-[2-[(2,6-difluoroanilino)carbamoyl]-3-fluoroanilino]-1-oxobutan-2-yl]carbamate
SMILESCC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(F)c1C(=O)NNc1c(F)cccc1F
InChIInChI=1S/C22H25F3N4O4/c1-5-15(27-21(32)33-22(2,3)4)19(30)26-16-11-7-8-12(23)17(16)20(31)29-28-18-13(24)9-6-10-14(18)25/h6-11,15,28H,5H2,1-4H3,(H,26,30)(H,27,32)(H,29,31)/t15-/m0/s1
InChIKeyMDRLYGYHVYRIJG-HNNXBMFYSA-N
MW466.46 g/mol
LogP4.10
Rot. Bonds7

About tert-butyl N-[(2S)-1-[2-[(2,6-difluoroanilino)carbamoyl]-3-fluoroanilino]-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[2-[(2,6-difluoroanilino)carbamoyl]-3-fluoroanilino]-1-oxobutan-2-yl]carbamate (PubChem CID 90063486) has the molecular formula C22H25F3N4O4 and a molecular weight of 466.46 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[2-[(2,6-difluoroanilino)carbamoyl]-3-fluoroanilino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[2-[(2,6-difluoroanilino)carbamoyl]-3-fluoroanilino]-1-oxobutan-2-yl]carbamate
PubChem CID90063486
Molecular FormulaC22H25F3N4O4
Molecular Weight466.46 g/mol
Exact Mass466.18
IUPAC Nametert-butyl N-[(2S)-1-[2-[(2,6-difluoroanilino)carbamoyl]-3-fluoroanilino]-1-oxobutan-2-yl]carbamate
SMILESCC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(F)c1C(=O)NNc1c(F)cccc1F
InChIInChI=1S/C22H25F3N4O4/c1-5-15(27-21(32)33-22(2,3)4)19(30)26-16-11-7-8-12(23)17(16)20(31)29-28-18-13(24)9-6-10-14(18)25/h6-11,15,28H,5H2,1-4H3,(H,26,30)(H,27,32)(H,29,31)/t15-/m0/s1
InChIKeyMDRLYGYHVYRIJG-HNNXBMFYSA-N
XLogP4.10
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[2-[(2,6-difluoroanilino)carbamoyl]-3-fluoroanilino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[2-[(2,6-difluoroanilino)carbamoyl]-3-fluoroanilino]-1-oxobutan-2-yl]carbamate (CID 90063486) is tert-butyl N-[(2S)-1-[2-[(2,6-difluoroanilino)carbamoyl]-3-fluoroanilino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[2-[(2,6-difluoroanilino)carbamoyl]-3-fluoroanilino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[2-[(2,6-difluoroanilino)carbamoyl]-3-fluoroanilino]-1-oxobutan-2-yl]carbamate is CC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(F)c1C(=O)NNc1c(F)cccc1F.
What is the InChIKey of tert-butyl N-[(2S)-1-[2-[(2,6-difluoroanilino)carbamoyl]-3-fluoroanilino]-1-oxobutan-2-yl]carbamate?
The InChIKey is MDRLYGYHVYRIJG-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25F3N4O4/c1-5-15(27-21(32)33-22(2,3)4)19(30)26-16-11-7-8-12(23)17(16)20(31)29-28-18-13(24)9-6-10-14(18)25/h6-11,15,28H,5H2,1-4H3,(H,26,30)(H,27,32)(H,29,31)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[2-[(2,6-difluoroanilino)carbamoyl]-3-fluoroanilino]-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[2-[(2,6-difluoroanilino)carbamoyl]-3-fluoroanilino]-1-oxobutan-2-yl]carbamate has a molecular weight of 466.46 g/mol, XLogP of 4.10, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[2-[(2,6-difluoroanilino)carbamoyl]-3-fluoroanilino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90063486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).