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4-[2-(2,4-difluoroanilino)-2-oxoethyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide

C21H20F6N4O2 — CID 3861882

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[2-(2,4-difluoroanilino)-2-oxoethyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
SMILESO=C(CN1CCCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)CC1)Nc1ccc(F)cc1F
InChIInChI=1S/C21H20F6N4O2/c22-13-2-5-18(17(24)10-13)29-19(32)12-30-6-1-7-31(9-8-30)20(33)28-14-3-4-16(23)15(11-14)21(25,26)27/h2-5,10-11H,1,6-9,12H2,(H,28,33)(H,29,32)
InChIKeyABHJGUXTRDIAHO-UHFFFAOYSA-N
MW474.41 g/mol
LogP4.30
Rot. Bonds4

About 4-[2-(2,4-difluoroanilino)-2-oxoethyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide

4-[2-(2,4-difluoroanilino)-2-oxoethyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide (PubChem CID 3861882) has the molecular formula C21H20F6N4O2 and a molecular weight of 474.41 g/mol. Its IUPAC name is 4-[2-(2,4-difluoroanilino)-2-oxoethyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[2-(2,4-difluoroanilino)-2-oxoethyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
PubChem CID3861882
Molecular FormulaC21H20F6N4O2
Molecular Weight474.41 g/mol
Exact Mass474.15
IUPAC Name4-[2-(2,4-difluoroanilino)-2-oxoethyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
SMILESO=C(CN1CCCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)CC1)Nc1ccc(F)cc1F
InChIInChI=1S/C21H20F6N4O2/c22-13-2-5-18(17(24)10-13)29-19(32)12-30-6-1-7-31(9-8-30)20(33)28-14-3-4-16(23)15(11-14)21(25,26)27/h2-5,10-11H,1,6-9,12H2,(H,28,33)(H,29,32)
InChIKeyABHJGUXTRDIAHO-UHFFFAOYSA-N
XLogP4.30
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.41
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-difluoroanilino)-2-oxoethyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[2-(2,4-difluoroanilino)-2-oxoethyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide (CID 3861882) is 4-[2-(2,4-difluoroanilino)-2-oxoethyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[2-(2,4-difluoroanilino)-2-oxoethyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[2-(2,4-difluoroanilino)-2-oxoethyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide is O=C(CN1CCCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)CC1)Nc1ccc(F)cc1F.
What is the InChIKey of 4-[2-(2,4-difluoroanilino)-2-oxoethyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide?
The InChIKey is ABHJGUXTRDIAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F6N4O2/c22-13-2-5-18(17(24)10-13)29-19(32)12-30-6-1-7-31(9-8-30)20(33)28-14-3-4-16(23)15(11-14)21(25,26)27/h2-5,10-11H,1,6-9,12H2,(H,28,33)(H,29,32).
What are the key properties of 4-[2-(2,4-difluoroanilino)-2-oxoethyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide?
4-[2-(2,4-difluoroanilino)-2-oxoethyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide has a molecular weight of 474.41 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-difluoroanilino)-2-oxoethyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 3861882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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