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

C22H18F9N5O4 — CID 19357307

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid
SMILESNC(N)=Nc1cc(C(=O)NCC(=O)NC(CC(=O)O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H18F9N5O4/c23-20(24,25)11-1-9(2-12(5-11)21(26,27)28)15(7-17(38)39)36-16(37)8-34-18(40)10-3-13(22(29,30)31)6-14(4-10)35-19(32)33/h1-6,15H,7-8H2,(H,34,40)(H,36,37)(H,38,39)(H4,32,33,35)
InChIKeySUTZPDNUYDVJPG-UHFFFAOYSA-N
MW587.40 g/mol
LogP3.71
Rot. Bonds8

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

3-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid (PubChem CID 19357307) has the molecular formula C22H18F9N5O4 and a molecular weight of 587.40 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid
PubChem CID19357307
Molecular FormulaC22H18F9N5O4
Molecular Weight587.40 g/mol
Exact Mass587.12
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid
SMILESNC(N)=Nc1cc(C(=O)NCC(=O)NC(CC(=O)O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H18F9N5O4/c23-20(24,25)11-1-9(2-12(5-11)21(26,27)28)15(7-17(38)39)36-16(37)8-34-18(40)10-3-13(22(29,30)31)6-14(4-10)35-19(32)33/h1-6,15H,7-8H2,(H,34,40)(H,36,37)(H,38,39)(H4,32,33,35)
InChIKeySUTZPDNUYDVJPG-UHFFFAOYSA-N
XLogP3.71
TPSA159.90 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.40
LogP ≤ 53.71
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-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid (CID 19357307) is 3-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid is NC(N)=Nc1cc(C(=O)NCC(=O)NC(CC(=O)O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid?
The InChIKey is SUTZPDNUYDVJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F9N5O4/c23-20(24,25)11-1-9(2-12(5-11)21(26,27)28)15(7-17(38)39)36-16(37)8-34-18(40)10-3-13(22(29,30)31)6-14(4-10)35-19(32)33/h1-6,15H,7-8H2,(H,34,40)(H,36,37)(H,38,39)(H4,32,33,35).
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid?
3-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid has a molecular weight of 587.40 g/mol, XLogP of 3.71, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 19357307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).