(N-[3-[2-(pyridin-4-ylamino)ethoxy]benzoyl]anilino) 2,2,2-trifluoroacetate

C22H18F3N3O4 — CID 139826097

IUPAC(N-[3-[2-(pyridin-4-ylamino)ethoxy]benzoyl]anilino) 2,2,2-trifluoroacetate
SMILESO=C(c1cccc(OCCNc2ccncc2)c1)N(OC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C22H18F3N3O4/c23-22(24,25)21(30)32-28(18-6-2-1-3-7-18)20(29)16-5-4-8-19(15-16)31-14-13-27-17-9-11-26-12-10-17/h1-12,15H,13-14H2,(H,26,27)
InChIKeyKGRFVBRTUTVBNN-UHFFFAOYSA-N
MW445.40 g/mol
LogP4.24
Rot. Bonds7

About (N-[3-[2-(pyridin-4-ylamino)ethoxy]benzoyl]anilino) 2,2,2-trifluoroacetate

(N-[3-[2-(pyridin-4-ylamino)ethoxy]benzoyl]anilino) 2,2,2-trifluoroacetate (PubChem CID 139826097) has the molecular formula C22H18F3N3O4 and a molecular weight of 445.40 g/mol. Its IUPAC name is (N-[3-[2-(pyridin-4-ylamino)ethoxy]benzoyl]anilino) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(N-[3-[2-(pyridin-4-ylamino)ethoxy]benzoyl]anilino) 2,2,2-trifluoroacetate
PubChem CID139826097
Molecular FormulaC22H18F3N3O4
Molecular Weight445.40 g/mol
Exact Mass445.12
IUPAC Name(N-[3-[2-(pyridin-4-ylamino)ethoxy]benzoyl]anilino) 2,2,2-trifluoroacetate
SMILESO=C(c1cccc(OCCNc2ccncc2)c1)N(OC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C22H18F3N3O4/c23-22(24,25)21(30)32-28(18-6-2-1-3-7-18)20(29)16-5-4-8-19(15-16)31-14-13-27-17-9-11-26-12-10-17/h1-12,15H,13-14H2,(H,26,27)
InChIKeyKGRFVBRTUTVBNN-UHFFFAOYSA-N
XLogP4.24
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-ethyl-N-phenyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide
CID 18349210
3-[2-(4-bromoanilino)ethoxy]benzoic acid
CID 103234418
3-[2-(4-iodoanilino)ethoxy]benzoic acid
CID 103236759
3-[2-(pyrimidin-2-ylamino)ethoxy]benzoic acid
CID 98039259
3-[2-(4-methoxyanilino)ethoxy]benzoic acid
CID 103234904
3-[2-(3,5-difluoroanilino)ethoxy]benzoic acid
CID 103236084
N-[2-(tert-butylsulfamoyl)ethyl]-3-chloro-N-phenyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid
CID 18349125
3-[2-(3-fluoroanilino)ethoxy]benzoic acid
CID 103234227
3-[2-(2-pyridin-4-ylethylamino)ethoxy]benzoic acid
CID 103239963
N-methyl-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]-2-sulfanylbenzenesulfonamide
CID 54540017
3-[2-[[3-(dimethylamino)pyrazin-2-yl]amino]ethoxy]benzoic acid
CID 135118397
3-(3-phenoxypropylamino)benzoic acid
CID 82096044

Frequently Asked Questions

What is the IUPAC name of (N-[3-[2-(pyridin-4-ylamino)ethoxy]benzoyl]anilino) 2,2,2-trifluoroacetate?
The IUPAC name of (N-[3-[2-(pyridin-4-ylamino)ethoxy]benzoyl]anilino) 2,2,2-trifluoroacetate (CID 139826097) is (N-[3-[2-(pyridin-4-ylamino)ethoxy]benzoyl]anilino) 2,2,2-trifluoroacetate.
What is the SMILES notation for (N-[3-[2-(pyridin-4-ylamino)ethoxy]benzoyl]anilino) 2,2,2-trifluoroacetate?
The canonical SMILES for (N-[3-[2-(pyridin-4-ylamino)ethoxy]benzoyl]anilino) 2,2,2-trifluoroacetate is O=C(c1cccc(OCCNc2ccncc2)c1)N(OC(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of (N-[3-[2-(pyridin-4-ylamino)ethoxy]benzoyl]anilino) 2,2,2-trifluoroacetate?
The InChIKey is KGRFVBRTUTVBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O4/c23-22(24,25)21(30)32-28(18-6-2-1-3-7-18)20(29)16-5-4-8-19(15-16)31-14-13-27-17-9-11-26-12-10-17/h1-12,15H,13-14H2,(H,26,27).
What are the key properties of (N-[3-[2-(pyridin-4-ylamino)ethoxy]benzoyl]anilino) 2,2,2-trifluoroacetate?
(N-[3-[2-(pyridin-4-ylamino)ethoxy]benzoyl]anilino) 2,2,2-trifluoroacetate has a molecular weight of 445.40 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (N-[3-[2-(pyridin-4-ylamino)ethoxy]benzoyl]anilino) 2,2,2-trifluoroacetate is sourced from PubChem (CID 139826097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).