N-[1-[[(E)-3-amino-2-fluoro-3-methyliminoprop-1-enyl]amino]-2-(3,4-difluorophenyl)-2-oxoethyl]-3-methylbenzamide

C20H19F3N4O2 — CID 171099066

IUPACN-[1-[[(E)-3-amino-2-fluoro-3-methyliminoprop-1-enyl]amino]-2-(3,4-difluorophenyl)-2-oxoethyl]-3-methylbenzamide
SMILESC/N=C(N)/C(F)=C\NC(NC(=O)c1cccc(C)c1)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C20H19F3N4O2/c1-11-4-3-5-13(8-11)20(29)27-19(26-10-16(23)18(24)25-2)17(28)12-6-7-14(21)15(22)9-12/h3-10,19,26H,1-2H3,(H2,24,25)(H,27,29)/b16-10+
InChIKeyYBASRBCWTAHSHP-MHWRWJLKSA-N
MW404.39 g/mol
LogP2.60
Rot. Bonds7

About N-[1-[[(E)-3-amino-2-fluoro-3-methyliminoprop-1-enyl]amino]-2-(3,4-difluorophenyl)-2-oxoethyl]-3-methylbenzamide

N-[1-[[(E)-3-amino-2-fluoro-3-methyliminoprop-1-enyl]amino]-2-(3,4-difluorophenyl)-2-oxoethyl]-3-methylbenzamide (PubChem CID 171099066) has the molecular formula C20H19F3N4O2 and a molecular weight of 404.39 g/mol. Its IUPAC name is N-[1-[[(E)-3-amino-2-fluoro-3-methyliminoprop-1-enyl]amino]-2-(3,4-difluorophenyl)-2-oxoethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[1-[[(E)-3-amino-2-fluoro-3-methyliminoprop-1-enyl]amino]-2-(3,4-difluorophenyl)-2-oxoethyl]-3-methylbenzamide
PubChem CID171099066
Molecular FormulaC20H19F3N4O2
Molecular Weight404.39 g/mol
Exact Mass404.15
IUPAC NameN-[1-[[(E)-3-amino-2-fluoro-3-methyliminoprop-1-enyl]amino]-2-(3,4-difluorophenyl)-2-oxoethyl]-3-methylbenzamide
SMILESC/N=C(N)/C(F)=C\NC(NC(=O)c1cccc(C)c1)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C20H19F3N4O2/c1-11-4-3-5-13(8-11)20(29)27-19(26-10-16(23)18(24)25-2)17(28)12-6-7-14(21)15(22)9-12/h3-10,19,26H,1-2H3,(H2,24,25)(H,27,29)/b16-10+
InChIKeyYBASRBCWTAHSHP-MHWRWJLKSA-N
XLogP2.60
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[(E)-3-amino-2-fluoro-3-methyliminoprop-1-enyl]amino]-2-(3,4-difluorophenyl)-2-oxoethyl]-3-methylbenzamide?
The IUPAC name of N-[1-[[(E)-3-amino-2-fluoro-3-methyliminoprop-1-enyl]amino]-2-(3,4-difluorophenyl)-2-oxoethyl]-3-methylbenzamide (CID 171099066) is N-[1-[[(E)-3-amino-2-fluoro-3-methyliminoprop-1-enyl]amino]-2-(3,4-difluorophenyl)-2-oxoethyl]-3-methylbenzamide.
What is the SMILES notation for N-[1-[[(E)-3-amino-2-fluoro-3-methyliminoprop-1-enyl]amino]-2-(3,4-difluorophenyl)-2-oxoethyl]-3-methylbenzamide?
The canonical SMILES for N-[1-[[(E)-3-amino-2-fluoro-3-methyliminoprop-1-enyl]amino]-2-(3,4-difluorophenyl)-2-oxoethyl]-3-methylbenzamide is C/N=C(N)/C(F)=C\NC(NC(=O)c1cccc(C)c1)C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-[1-[[(E)-3-amino-2-fluoro-3-methyliminoprop-1-enyl]amino]-2-(3,4-difluorophenyl)-2-oxoethyl]-3-methylbenzamide?
The InChIKey is YBASRBCWTAHSHP-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H19F3N4O2/c1-11-4-3-5-13(8-11)20(29)27-19(26-10-16(23)18(24)25-2)17(28)12-6-7-14(21)15(22)9-12/h3-10,19,26H,1-2H3,(H2,24,25)(H,27,29)/b16-10+.
What are the key properties of N-[1-[[(E)-3-amino-2-fluoro-3-methyliminoprop-1-enyl]amino]-2-(3,4-difluorophenyl)-2-oxoethyl]-3-methylbenzamide?
N-[1-[[(E)-3-amino-2-fluoro-3-methyliminoprop-1-enyl]amino]-2-(3,4-difluorophenyl)-2-oxoethyl]-3-methylbenzamide has a molecular weight of 404.39 g/mol, XLogP of 2.60, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(E)-3-amino-2-fluoro-3-methyliminoprop-1-enyl]amino]-2-(3,4-difluorophenyl)-2-oxoethyl]-3-methylbenzamide is sourced from PubChem (CID 171099066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).