N-(3-amino-3-oxopropyl)-3-chloro-N-(2-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid

C25H23ClF4N4O5 — CID 18349084

IUPACN-(3-amino-3-oxopropyl)-3-chloro-N-(2-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)CCN(C(=O)c1cc(Cl)cc(OCCNc2ccncc2)c1)c1ccccc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22ClFN4O3.C2HF3O2/c24-17-13-16(14-19(15-17)32-12-10-28-18-5-8-27-9-6-18)23(31)29(11-7-22(26)30)21-4-2-1-3-20(21)25;3-2(4,5)1(6)7/h1-6,8-9,13-15H,7,10-12H2,(H2,26,30)(H,27,28);(H,6,7)
InChIKeyOPAKBHKAFIZGOB-UHFFFAOYSA-N
MW570.93 g/mol
LogP4.52
Rot. Bonds10

About N-(3-amino-3-oxopropyl)-3-chloro-N-(2-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid

N-(3-amino-3-oxopropyl)-3-chloro-N-(2-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 18349084) has the molecular formula C25H23ClF4N4O5 and a molecular weight of 570.93 g/mol. Its IUPAC name is N-(3-amino-3-oxopropyl)-3-chloro-N-(2-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(3-amino-3-oxopropyl)-3-chloro-N-(2-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid
PubChem CID18349084
Molecular FormulaC25H23ClF4N4O5
Molecular Weight570.93 g/mol
Exact Mass570.13
IUPAC NameN-(3-amino-3-oxopropyl)-3-chloro-N-(2-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)CCN(C(=O)c1cc(Cl)cc(OCCNc2ccncc2)c1)c1ccccc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22ClFN4O3.C2HF3O2/c24-17-13-16(14-19(15-17)32-12-10-28-18-5-8-27-9-6-18)23(31)29(11-7-22(26)30)21-4-2-1-3-20(21)25;3-2(4,5)1(6)7/h1-6,8-9,13-15H,7,10-12H2,(H2,26,30)(H,27,28);(H,6,7)
InChIKeyOPAKBHKAFIZGOB-UHFFFAOYSA-N
XLogP4.52
TPSA134.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.93
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-oxopropyl)-3-chloro-N-(2-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(3-amino-3-oxopropyl)-3-chloro-N-(2-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid (CID 18349084) is N-(3-amino-3-oxopropyl)-3-chloro-N-(2-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(3-amino-3-oxopropyl)-3-chloro-N-(2-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(3-amino-3-oxopropyl)-3-chloro-N-(2-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid is NC(=O)CCN(C(=O)c1cc(Cl)cc(OCCNc2ccncc2)c1)c1ccccc1F.O=C(O)C(F)(F)F.
What is the InChIKey of N-(3-amino-3-oxopropyl)-3-chloro-N-(2-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is OPAKBHKAFIZGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4O3.C2HF3O2/c24-17-13-16(14-19(15-17)32-12-10-28-18-5-8-27-9-6-18)23(31)29(11-7-22(26)30)21-4-2-1-3-20(21)25;3-2(4,5)1(6)7/h1-6,8-9,13-15H,7,10-12H2,(H2,26,30)(H,27,28);(H,6,7).
What are the key properties of N-(3-amino-3-oxopropyl)-3-chloro-N-(2-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid?
N-(3-amino-3-oxopropyl)-3-chloro-N-(2-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 570.93 g/mol, XLogP of 4.52, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-oxopropyl)-3-chloro-N-(2-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18349084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).