3-[3-[[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-(3,5-difluorophenyl)propanoic acid

C25H21F5N4O3 — CID 19076783

IUPAC3-[3-[[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-(3,5-difluorophenyl)propanoic acid
SMILESNC(N)=Nc1cc(C(=O)NCc2cccc(C(CC(=O)O)c3cc(F)cc(F)c3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H21F5N4O3/c26-18-6-15(7-19(27)10-18)21(11-22(35)36)14-3-1-2-13(4-14)12-33-23(37)16-5-17(25(28,29)30)9-20(8-16)34-24(31)32/h1-10,21H,11-12H2,(H,33,37)(H,35,36)(H4,31,32,34)
InChIKeyDSWOXDYOQYJGEJ-UHFFFAOYSA-N
MW520.46 g/mol
LogP4.43
Rot. Bonds8

About 3-[3-[[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-(3,5-difluorophenyl)propanoic acid

3-[3-[[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-(3,5-difluorophenyl)propanoic acid (PubChem CID 19076783) has the molecular formula C25H21F5N4O3 and a molecular weight of 520.46 g/mol. Its IUPAC name is 3-[3-[[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-(3,5-difluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[3-[[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-(3,5-difluorophenyl)propanoic acid
PubChem CID19076783
Molecular FormulaC25H21F5N4O3
Molecular Weight520.46 g/mol
Exact Mass520.15
IUPAC Name3-[3-[[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-(3,5-difluorophenyl)propanoic acid
SMILESNC(N)=Nc1cc(C(=O)NCc2cccc(C(CC(=O)O)c3cc(F)cc(F)c3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H21F5N4O3/c26-18-6-15(7-19(27)10-18)21(11-22(35)36)14-3-1-2-13(4-14)12-33-23(37)16-5-17(25(28,29)30)9-20(8-16)34-24(31)32/h1-10,21H,11-12H2,(H,33,37)(H,35,36)(H4,31,32,34)
InChIKeyDSWOXDYOQYJGEJ-UHFFFAOYSA-N
XLogP4.43
TPSA130.80 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.46
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-[[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-(3,5-difluorophenyl)propanoic acid?
The IUPAC name of 3-[3-[[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-(3,5-difluorophenyl)propanoic acid (CID 19076783) is 3-[3-[[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-(3,5-difluorophenyl)propanoic acid.
What is the SMILES notation for 3-[3-[[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-(3,5-difluorophenyl)propanoic acid?
The canonical SMILES for 3-[3-[[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-(3,5-difluorophenyl)propanoic acid is NC(N)=Nc1cc(C(=O)NCc2cccc(C(CC(=O)O)c3cc(F)cc(F)c3)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-[[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-(3,5-difluorophenyl)propanoic acid?
The InChIKey is DSWOXDYOQYJGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F5N4O3/c26-18-6-15(7-19(27)10-18)21(11-22(35)36)14-3-1-2-13(4-14)12-33-23(37)16-5-17(25(28,29)30)9-20(8-16)34-24(31)32/h1-10,21H,11-12H2,(H,33,37)(H,35,36)(H4,31,32,34).
What are the key properties of 3-[3-[[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-(3,5-difluorophenyl)propanoic acid?
3-[3-[[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-(3,5-difluorophenyl)propanoic acid has a molecular weight of 520.46 g/mol, XLogP of 4.43, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-(3,5-difluorophenyl)propanoic acid is sourced from PubChem (CID 19076783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).