(2S)-N'-hydroxy-2-[1-[(E)-1-[4-octyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxyethenyl]pyrrolidine-1-carboximidamide

C24H35F3N4O2 — CID 145378543

IUPAC(2S)-N'-hydroxy-2-[1-[(E)-1-[4-octyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxyethenyl]pyrrolidine-1-carboximidamide
SMILESC=C(O/N=C(\C)c1ccc(CCCCCCCC)c(C(F)(F)F)c1)[C@@H]1CCCN1/C(N)=N/O
InChIInChI=1S/C24H35F3N4O2/c1-4-5-6-7-8-9-11-19-13-14-20(16-21(19)24(25,26)27)17(2)30-33-18(3)22-12-10-15-31(22)23(28)29-32/h13-14,16,22,32H,3-12,15H2,1-2H3,(H2,28,29)/b30-17+/t22-/m0/s1
InChIKeyVGEJEVCXSBDGMX-ZUXQIOPWSA-N
MW468.56 g/mol
LogP6.03
Rot. Bonds11

About (2S)-N'-hydroxy-2-[1-[(E)-1-[4-octyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxyethenyl]pyrrolidine-1-carboximidamide

(2S)-N'-hydroxy-2-[1-[(E)-1-[4-octyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxyethenyl]pyrrolidine-1-carboximidamide (PubChem CID 145378543) has the molecular formula C24H35F3N4O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is (2S)-N'-hydroxy-2-[1-[(E)-1-[4-octyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxyethenyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(2S)-N'-hydroxy-2-[1-[(E)-1-[4-octyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxyethenyl]pyrrolidine-1-carboximidamide
PubChem CID145378543
Molecular FormulaC24H35F3N4O2
Molecular Weight468.56 g/mol
Exact Mass468.27
IUPAC Name(2S)-N'-hydroxy-2-[1-[(E)-1-[4-octyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxyethenyl]pyrrolidine-1-carboximidamide
SMILESC=C(O/N=C(\C)c1ccc(CCCCCCCC)c(C(F)(F)F)c1)[C@@H]1CCCN1/C(N)=N/O
InChIInChI=1S/C24H35F3N4O2/c1-4-5-6-7-8-9-11-19-13-14-20(16-21(19)24(25,26)27)17(2)30-33-18(3)22-12-10-15-31(22)23(28)29-32/h13-14,16,22,32H,3-12,15H2,1-2H3,(H2,28,29)/b30-17+/t22-/m0/s1
InChIKeyVGEJEVCXSBDGMX-ZUXQIOPWSA-N
XLogP6.03
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N'-hydroxy-2-[1-[(E)-1-[4-octyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxyethenyl]pyrrolidine-1-carboximidamide?
The IUPAC name of (2S)-N'-hydroxy-2-[1-[(E)-1-[4-octyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxyethenyl]pyrrolidine-1-carboximidamide (CID 145378543) is (2S)-N'-hydroxy-2-[1-[(E)-1-[4-octyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxyethenyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for (2S)-N'-hydroxy-2-[1-[(E)-1-[4-octyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxyethenyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for (2S)-N'-hydroxy-2-[1-[(E)-1-[4-octyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxyethenyl]pyrrolidine-1-carboximidamide is C=C(O/N=C(\C)c1ccc(CCCCCCCC)c(C(F)(F)F)c1)[C@@H]1CCCN1/C(N)=N/O.
What is the InChIKey of (2S)-N'-hydroxy-2-[1-[(E)-1-[4-octyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxyethenyl]pyrrolidine-1-carboximidamide?
The InChIKey is VGEJEVCXSBDGMX-ZUXQIOPWSA-N. The full InChI is InChI=1S/C24H35F3N4O2/c1-4-5-6-7-8-9-11-19-13-14-20(16-21(19)24(25,26)27)17(2)30-33-18(3)22-12-10-15-31(22)23(28)29-32/h13-14,16,22,32H,3-12,15H2,1-2H3,(H2,28,29)/b30-17+/t22-/m0/s1.
What are the key properties of (2S)-N'-hydroxy-2-[1-[(E)-1-[4-octyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxyethenyl]pyrrolidine-1-carboximidamide?
(2S)-N'-hydroxy-2-[1-[(E)-1-[4-octyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxyethenyl]pyrrolidine-1-carboximidamide has a molecular weight of 468.56 g/mol, XLogP of 6.03, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-hydroxy-2-[1-[(E)-1-[4-octyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxyethenyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 145378543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).