3-[3-[[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pentanoic acid

C21H23F3N4O3 — CID 70211364

IUPAC3-[3-[[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1cccc(CNC(=O)c2cc(/N=C/NN)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H23F3N4O3/c1-2-14(9-19(29)30)15-5-3-4-13(6-15)11-26-20(31)16-7-17(21(22,23)24)10-18(8-16)27-12-28-25/h3-8,10,12,14H,2,9,11,25H2,1H3,(H,26,31)(H,27,28)(H,29,30)
InChIKeyBZENKRSKWHVVNK-UHFFFAOYSA-N
MW436.43 g/mol
LogP3.73
Rot. Bonds9

About 3-[3-[[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pentanoic acid

3-[3-[[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pentanoic acid (PubChem CID 70211364) has the molecular formula C21H23F3N4O3 and a molecular weight of 436.43 g/mol. Its IUPAC name is 3-[3-[[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pentanoic acid.

Molecular Properties

Compound Name3-[3-[[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pentanoic acid
PubChem CID70211364
Molecular FormulaC21H23F3N4O3
Molecular Weight436.43 g/mol
Exact Mass436.17
IUPAC Name3-[3-[[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1cccc(CNC(=O)c2cc(/N=C/NN)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H23F3N4O3/c1-2-14(9-19(29)30)15-5-3-4-13(6-15)11-26-20(31)16-7-17(21(22,23)24)10-18(8-16)27-12-28-25/h3-8,10,12,14H,2,9,11,25H2,1H3,(H,26,31)(H,27,28)(H,29,30)
InChIKeyBZENKRSKWHVVNK-UHFFFAOYSA-N
XLogP3.73
TPSA116.81 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-({[2-(3-{[(E)-amino(imino)methyl]amino}benzoyl)hydrazino]carbonyl}amino)-3-phenylpropanoic acid
CID 9800226
3-[[2-[[3-(Diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid
CID 22608390
3-{N-[N''-(5-guanidinobenzoyl)hydrazino]carbonyl}-amino-3-(4-flourophenyl)propionic acid
CID 10844292
3-[[2-[[3-(Diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-dimethylphenyl)propanoic acid
CID 22608291
3-(3,5-Difluorophenyl)-3-[3-[[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]methyl]phenyl]propanoic acid
CID 9935399
3-[4-[[3-(Diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(2-methylpropoxycarbonylamino)propanoic acid
CID 15870969
2-[4-[[3-(Hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 19076731
2-[3-Fluoro-4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 19076735
3-[3-[[[3-(Diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pentanoic acid
CID 19076776
3-[3-[[[3-(Diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-(3,5-difluorophenyl)propanoic acid
CID 19076783
3-[3-[[[3-(Diaminomethylideneamino)benzoyl]amino]methyl]phenyl]-3-(3,5-difluorophenyl)propanoic acid
CID 19076802
3-[3,5-Bis(trifluoromethyl)phenyl]-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid
CID 19357291

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pentanoic acid?
The IUPAC name of 3-[3-[[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pentanoic acid (CID 70211364) is 3-[3-[[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pentanoic acid.
What is the SMILES notation for 3-[3-[[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pentanoic acid?
The canonical SMILES for 3-[3-[[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pentanoic acid is CCC(CC(=O)O)c1cccc(CNC(=O)c2cc(/N=C/NN)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[3-[[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pentanoic acid?
The InChIKey is BZENKRSKWHVVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O3/c1-2-14(9-19(29)30)15-5-3-4-13(6-15)11-26-20(31)16-7-17(21(22,23)24)10-18(8-16)27-12-28-25/h3-8,10,12,14H,2,9,11,25H2,1H3,(H,26,31)(H,27,28)(H,29,30).
What are the key properties of 3-[3-[[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pentanoic acid?
3-[3-[[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pentanoic acid has a molecular weight of 436.43 g/mol, XLogP of 3.73, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pentanoic acid is sourced from PubChem (CID 70211364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).