3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid

C20H19F4N5O4 — CID 22608390

IUPAC3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid
SMILESNC(N)=Nc1cccc(C(=O)NCC(=O)NC(CC(=O)O)c2cc(F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H19F4N5O4/c21-13-5-11(4-12(7-13)20(22,23)24)15(8-17(31)32)29-16(30)9-27-18(33)10-2-1-3-14(6-10)28-19(25)26/h1-7,15H,8-9H2,(H,27,33)(H,29,30)(H,31,32)(H4,25,26,28)
InChIKeyRBJQMIIPTLTYFP-UHFFFAOYSA-N
MW469.40 g/mol
LogP1.81
Rot. Bonds8

About 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid

3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 22608390) has the molecular formula C20H19F4N5O4 and a molecular weight of 469.40 g/mol. Its IUPAC name is 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid
PubChem CID22608390
Molecular FormulaC20H19F4N5O4
Molecular Weight469.40 g/mol
Exact Mass469.14
IUPAC Name3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid
SMILESNC(N)=Nc1cccc(C(=O)NCC(=O)NC(CC(=O)O)c2cc(F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H19F4N5O4/c21-13-5-11(4-12(7-13)20(22,23)24)15(8-17(31)32)29-16(30)9-27-18(33)10-2-1-3-14(6-10)28-19(25)26/h1-7,15H,8-9H2,(H,27,33)(H,29,30)(H,31,32)(H4,25,26,28)
InChIKeyRBJQMIIPTLTYFP-UHFFFAOYSA-N
XLogP1.81
TPSA159.90 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.40
LogP ≤ 51.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid (CID 22608390) is 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid is NC(N)=Nc1cccc(C(=O)NCC(=O)NC(CC(=O)O)c2cc(F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is RBJQMIIPTLTYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4N5O4/c21-13-5-11(4-12(7-13)20(22,23)24)15(8-17(31)32)29-16(30)9-27-18(33)10-2-1-3-14(6-10)28-19(25)26/h1-7,15H,8-9H2,(H,27,33)(H,29,30)(H,31,32)(H4,25,26,28).
What are the key properties of 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid?
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 469.40 g/mol, XLogP of 1.81, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 22608390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).