N,N'-bis[1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]pentanediamide

C25H24F6N6O4 — CID 3899858

IUPACN,N'-bis[1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]pentanediamide
SMILESCC(=NNC(=O)CCCC(=O)NN=C(C)c1cccc(NC(=O)C(F)(F)F)c1)c1cccc(NC(=O)C(F)(F)F)c1
InChIInChI=1S/C25H24F6N6O4/c1-14(16-6-3-8-18(12-16)32-22(40)24(26,27)28)34-36-20(38)10-5-11-21(39)37-35-15(2)17-7-4-9-19(13-17)33-23(41)25(29,30)31/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H,32,40)(H,33,41)(H,36,38)(H,37,39)
InChIKeyDENXMDPNXIEBCH-UHFFFAOYSA-N
MW586.49 g/mol
LogP4.24
Rot. Bonds10

About N,N'-bis[1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]pentanediamide

N,N'-bis[1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]pentanediamide (PubChem CID 3899858) has the molecular formula C25H24F6N6O4 and a molecular weight of 586.49 g/mol. Its IUPAC name is N,N'-bis[1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]pentanediamide.

Molecular Properties

Compound NameN,N'-bis[1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]pentanediamide
PubChem CID3899858
Molecular FormulaC25H24F6N6O4
Molecular Weight586.49 g/mol
Exact Mass586.18
IUPAC NameN,N'-bis[1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]pentanediamide
SMILESCC(=NNC(=O)CCCC(=O)NN=C(C)c1cccc(NC(=O)C(F)(F)F)c1)c1cccc(NC(=O)C(F)(F)F)c1
InChIInChI=1S/C25H24F6N6O4/c1-14(16-6-3-8-18(12-16)32-22(40)24(26,27)28)34-36-20(38)10-5-11-21(39)37-35-15(2)17-7-4-9-19(13-17)33-23(41)25(29,30)31/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H,32,40)(H,33,41)(H,36,38)(H,37,39)
InChIKeyDENXMDPNXIEBCH-UHFFFAOYSA-N
XLogP4.24
TPSA141.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.49
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-N-[3-[(E)-N-[[2-(4-methoxyphenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]acetamide
CID 40532050
2-hydroxy-3-methyl-N-[(E)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
CID 17126801
N,N'-bis[1-(3-bromophenyl)ethylideneamino]pentanediamide
CID 4580556
N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]heptanamide
CID 6379660
N,N'-bis[1-[3-(furan-2-carbonylamino)phenyl]ethylideneamino]pentanediamide
CID 3545367
4-(dimethylamino)-N-[1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
CID 4057400
3,4-dichloro-N-[(Z)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
CID 5430448
4-methoxy-N-[1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
CID 1004731
N,N'-bis[1-(3-hydroxyphenyl)ethylideneamino]pentanediamide
CID 4204906
2,4-dichloro-N-[1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
CID 3699366
4-[3-[(Z)-C-methyl-N-(nonanoylamino)carbonimidoyl]anilino]-4-oxobutanoic acid
CID 6261061
N,N'-bis[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]octanediamide
CID 4578021

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]pentanediamide?
The IUPAC name of N,N'-bis[1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]pentanediamide (CID 3899858) is N,N'-bis[1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]pentanediamide.
What is the SMILES notation for N,N'-bis[1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]pentanediamide?
The canonical SMILES for N,N'-bis[1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]pentanediamide is CC(=NNC(=O)CCCC(=O)NN=C(C)c1cccc(NC(=O)C(F)(F)F)c1)c1cccc(NC(=O)C(F)(F)F)c1.
What is the InChIKey of N,N'-bis[1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]pentanediamide?
The InChIKey is DENXMDPNXIEBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F6N6O4/c1-14(16-6-3-8-18(12-16)32-22(40)24(26,27)28)34-36-20(38)10-5-11-21(39)37-35-15(2)17-7-4-9-19(13-17)33-23(41)25(29,30)31/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H,32,40)(H,33,41)(H,36,38)(H,37,39).
What are the key properties of N,N'-bis[1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]pentanediamide?
N,N'-bis[1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]pentanediamide has a molecular weight of 586.49 g/mol, XLogP of 4.24, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]pentanediamide is sourced from PubChem (CID 3899858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).