N-[1-[[2,2-difluoro-3-[2-(3-fluoropropanoyl)-2-(2-fluoropropanoylamino)hydrazinyl]-3-oxopropyl]amino]-3,3-difluoro-1-oxopropan-2-yl]-3,3,3-trifluoropropanamide

C15H18F9N5O5 — CID 123499794

IUPACN-[1-[[2,2-difluoro-3-[2-(3-fluoropropanoyl)-2-(2-fluoropropanoylamino)hydrazinyl]-3-oxopropyl]amino]-3,3-difluoro-1-oxopropan-2-yl]-3,3,3-trifluoropropanamide
SMILESCC(F)C(=O)NN(NC(=O)C(F)(F)CNC(=O)C(NC(=O)CC(F)(F)F)C(F)F)C(=O)CCF
InChIInChI=1S/C15H18F9N5O5/c1-6(17)11(32)27-29(8(31)2-3-16)28-13(34)14(20,21)5-25-12(33)9(10(18)19)26-7(30)4-15(22,23)24/h6,9-10H,2-5H2,1H3,(H,25,33)(H,26,30)(H,27,32)(H,28,34)
InChIKeyAPYJIHBNPKUPGT-UHFFFAOYSA-N
MW519.32 g/mol
LogP0.05
Rot. Bonds10

About N-[1-[[2,2-difluoro-3-[2-(3-fluoropropanoyl)-2-(2-fluoropropanoylamino)hydrazinyl]-3-oxopropyl]amino]-3,3-difluoro-1-oxopropan-2-yl]-3,3,3-trifluoropropanamide

N-[1-[[2,2-difluoro-3-[2-(3-fluoropropanoyl)-2-(2-fluoropropanoylamino)hydrazinyl]-3-oxopropyl]amino]-3,3-difluoro-1-oxopropan-2-yl]-3,3,3-trifluoropropanamide (PubChem CID 123499794) has the molecular formula C15H18F9N5O5 and a molecular weight of 519.32 g/mol. Its IUPAC name is N-[1-[[2,2-difluoro-3-[2-(3-fluoropropanoyl)-2-(2-fluoropropanoylamino)hydrazinyl]-3-oxopropyl]amino]-3,3-difluoro-1-oxopropan-2-yl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[1-[[2,2-difluoro-3-[2-(3-fluoropropanoyl)-2-(2-fluoropropanoylamino)hydrazinyl]-3-oxopropyl]amino]-3,3-difluoro-1-oxopropan-2-yl]-3,3,3-trifluoropropanamide
PubChem CID123499794
Molecular FormulaC15H18F9N5O5
Molecular Weight519.32 g/mol
Exact Mass519.12
IUPAC NameN-[1-[[2,2-difluoro-3-[2-(3-fluoropropanoyl)-2-(2-fluoropropanoylamino)hydrazinyl]-3-oxopropyl]amino]-3,3-difluoro-1-oxopropan-2-yl]-3,3,3-trifluoropropanamide
SMILESCC(F)C(=O)NN(NC(=O)C(F)(F)CNC(=O)C(NC(=O)CC(F)(F)F)C(F)F)C(=O)CCF
InChIInChI=1S/C15H18F9N5O5/c1-6(17)11(32)27-29(8(31)2-3-16)28-13(34)14(20,21)5-25-12(33)9(10(18)19)26-7(30)4-15(22,23)24/h6,9-10H,2-5H2,1H3,(H,25,33)(H,26,30)(H,27,32)(H,28,34)
InChIKeyAPYJIHBNPKUPGT-UHFFFAOYSA-N
XLogP0.05
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.32
LogP ≤ 50.05
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 N-[1-[[2,2-difluoro-3-[2-(3-fluoropropanoyl)-2-(2-fluoropropanoylamino)hydrazinyl]-3-oxopropyl]amino]-3,3-difluoro-1-oxopropan-2-yl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[1-[[2,2-difluoro-3-[2-(3-fluoropropanoyl)-2-(2-fluoropropanoylamino)hydrazinyl]-3-oxopropyl]amino]-3,3-difluoro-1-oxopropan-2-yl]-3,3,3-trifluoropropanamide (CID 123499794) is N-[1-[[2,2-difluoro-3-[2-(3-fluoropropanoyl)-2-(2-fluoropropanoylamino)hydrazinyl]-3-oxopropyl]amino]-3,3-difluoro-1-oxopropan-2-yl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[1-[[2,2-difluoro-3-[2-(3-fluoropropanoyl)-2-(2-fluoropropanoylamino)hydrazinyl]-3-oxopropyl]amino]-3,3-difluoro-1-oxopropan-2-yl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[1-[[2,2-difluoro-3-[2-(3-fluoropropanoyl)-2-(2-fluoropropanoylamino)hydrazinyl]-3-oxopropyl]amino]-3,3-difluoro-1-oxopropan-2-yl]-3,3,3-trifluoropropanamide is CC(F)C(=O)NN(NC(=O)C(F)(F)CNC(=O)C(NC(=O)CC(F)(F)F)C(F)F)C(=O)CCF.
What is the InChIKey of N-[1-[[2,2-difluoro-3-[2-(3-fluoropropanoyl)-2-(2-fluoropropanoylamino)hydrazinyl]-3-oxopropyl]amino]-3,3-difluoro-1-oxopropan-2-yl]-3,3,3-trifluoropropanamide?
The InChIKey is APYJIHBNPKUPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F9N5O5/c1-6(17)11(32)27-29(8(31)2-3-16)28-13(34)14(20,21)5-25-12(33)9(10(18)19)26-7(30)4-15(22,23)24/h6,9-10H,2-5H2,1H3,(H,25,33)(H,26,30)(H,27,32)(H,28,34).
What are the key properties of N-[1-[[2,2-difluoro-3-[2-(3-fluoropropanoyl)-2-(2-fluoropropanoylamino)hydrazinyl]-3-oxopropyl]amino]-3,3-difluoro-1-oxopropan-2-yl]-3,3,3-trifluoropropanamide?
N-[1-[[2,2-difluoro-3-[2-(3-fluoropropanoyl)-2-(2-fluoropropanoylamino)hydrazinyl]-3-oxopropyl]amino]-3,3-difluoro-1-oxopropan-2-yl]-3,3,3-trifluoropropanamide has a molecular weight of 519.32 g/mol, XLogP of 0.05, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[2,2-difluoro-3-[2-(3-fluoropropanoyl)-2-(2-fluoropropanoylamino)hydrazinyl]-3-oxopropyl]amino]-3,3-difluoro-1-oxopropan-2-yl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 123499794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).