N-[(E)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-9H-xanthene-9-carboxamide

C24H18F3N3O3 — CID 17285222

IUPACN-[(E)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-9H-xanthene-9-carboxamide
SMILESC/C(=N\NC(=O)C1c2ccccc2Oc2ccccc21)c1cccc(NC(=O)C(F)(F)F)c1
InChIInChI=1S/C24H18F3N3O3/c1-14(15-7-6-8-16(13-15)28-23(32)24(25,26)27)29-30-22(31)21-17-9-2-4-11-19(17)33-20-12-5-3-10-18(20)21/h2-13,21H,1H3,(H,28,32)(H,30,31)/b29-14+
InChIKeyUWMFUGPTUZPSMN-IPPBACCNSA-N
MW453.42 g/mol
LogP4.97
Rot. Bonds4

About N-[(E)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-9H-xanthene-9-carboxamide

N-[(E)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-9H-xanthene-9-carboxamide (PubChem CID 17285222) has the molecular formula C24H18F3N3O3 and a molecular weight of 453.42 g/mol. Its IUPAC name is N-[(E)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-9H-xanthene-9-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-9H-xanthene-9-carboxamide
PubChem CID17285222
Molecular FormulaC24H18F3N3O3
Molecular Weight453.42 g/mol
Exact Mass453.13
IUPAC NameN-[(E)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-9H-xanthene-9-carboxamide
SMILESC/C(=N\NC(=O)C1c2ccccc2Oc2ccccc21)c1cccc(NC(=O)C(F)(F)F)c1
InChIInChI=1S/C24H18F3N3O3/c1-14(15-7-6-8-16(13-15)28-23(32)24(25,26)27)29-30-22(31)21-17-9-2-4-11-19(17)33-20-12-5-3-10-18(20)21/h2-13,21H,1H3,(H,28,32)(H,30,31)/b29-14+
InChIKeyUWMFUGPTUZPSMN-IPPBACCNSA-N
XLogP4.97
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[1-[3-(benzenesulfonamido)phenyl]ethylideneamino]-9H-xanthene-9-carboxamide
CID 997750
N,N'-bis[1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]pentanediamide
CID 3899858
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
2-hydroxy-3-methyl-N-[(E)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
CID 17126801
2,4-dichloro-N-[1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
CID 3699366
ethyl 3-(9H-xanthene-9-carbonylamino)benzoate
CID 1344960
N-[1-(2,5-dimethylfuran-3-yl)ethylideneamino]-9H-xanthene-9-carboxamide
CID 1227717
2,2,2-trifluoro-N-[3-[(E)-N-[[2-(4-methoxyphenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]acetamide
CID 40532050
N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
CID 5412073
N-[(Z)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-9H-xanthene-9-carboxamide
CID 6092650

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-9H-xanthene-9-carboxamide?
The IUPAC name of N-[(E)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-9H-xanthene-9-carboxamide (CID 17285222) is N-[(E)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-9H-xanthene-9-carboxamide.
What is the SMILES notation for N-[(E)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-9H-xanthene-9-carboxamide?
The canonical SMILES for N-[(E)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-9H-xanthene-9-carboxamide is C/C(=N\NC(=O)C1c2ccccc2Oc2ccccc21)c1cccc(NC(=O)C(F)(F)F)c1.
What is the InChIKey of N-[(E)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-9H-xanthene-9-carboxamide?
The InChIKey is UWMFUGPTUZPSMN-IPPBACCNSA-N. The full InChI is InChI=1S/C24H18F3N3O3/c1-14(15-7-6-8-16(13-15)28-23(32)24(25,26)27)29-30-22(31)21-17-9-2-4-11-19(17)33-20-12-5-3-10-18(20)21/h2-13,21H,1H3,(H,28,32)(H,30,31)/b29-14+.
What are the key properties of N-[(E)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-9H-xanthene-9-carboxamide?
N-[(E)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-9H-xanthene-9-carboxamide has a molecular weight of 453.42 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-9H-xanthene-9-carboxamide is sourced from PubChem (CID 17285222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).