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

C26H34ClF3N4O5 — CID 18348863

IUPACN-(3-amino-3-oxopropyl)-3-chloro-N-heptan-4-yl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid
SMILESCCCC(CCC)N(CCC(N)=O)C(=O)c1cc(Cl)cc(OCCNc2ccncc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H33ClN4O3.C2HF3O2/c1-3-5-21(6-4-2)29(13-9-23(26)30)24(31)18-15-19(25)17-22(16-18)32-14-12-28-20-7-10-27-11-8-20;3-2(4,5)1(6)7/h7-8,10-11,15-17,21H,3-6,9,12-14H2,1-2H3,(H2,26,30)(H,27,28);(H,6,7)
InChIKeyQRVWBHKTIVGULD-UHFFFAOYSA-N
MW575.03 g/mol
LogP5.15
Rot. Bonds14

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

N-(3-amino-3-oxopropyl)-3-chloro-N-heptan-4-yl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 18348863) has the molecular formula C26H34ClF3N4O5 and a molecular weight of 575.03 g/mol. Its IUPAC name is N-(3-amino-3-oxopropyl)-3-chloro-N-heptan-4-yl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(3-amino-3-oxopropyl)-3-chloro-N-heptan-4-yl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid
PubChem CID18348863
Molecular FormulaC26H34ClF3N4O5
Molecular Weight575.03 g/mol
Exact Mass574.22
IUPAC NameN-(3-amino-3-oxopropyl)-3-chloro-N-heptan-4-yl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid
SMILESCCCC(CCC)N(CCC(N)=O)C(=O)c1cc(Cl)cc(OCCNc2ccncc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H33ClN4O3.C2HF3O2/c1-3-5-21(6-4-2)29(13-9-23(26)30)24(31)18-15-19(25)17-22(16-18)32-14-12-28-20-7-10-27-11-8-20;3-2(4,5)1(6)7/h7-8,10-11,15-17,21H,3-6,9,12-14H2,1-2H3,(H2,26,30)(H,27,28);(H,6,7)
InChIKeyQRVWBHKTIVGULD-UHFFFAOYSA-N
XLogP5.15
TPSA134.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.03
LogP ≤ 55.15
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-heptan-4-yl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(3-amino-3-oxopropyl)-3-chloro-N-heptan-4-yl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid (CID 18348863) is N-(3-amino-3-oxopropyl)-3-chloro-N-heptan-4-yl-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-heptan-4-yl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(3-amino-3-oxopropyl)-3-chloro-N-heptan-4-yl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid is CCCC(CCC)N(CCC(N)=O)C(=O)c1cc(Cl)cc(OCCNc2ccncc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(3-amino-3-oxopropyl)-3-chloro-N-heptan-4-yl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is QRVWBHKTIVGULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN4O3.C2HF3O2/c1-3-5-21(6-4-2)29(13-9-23(26)30)24(31)18-15-19(25)17-22(16-18)32-14-12-28-20-7-10-27-11-8-20;3-2(4,5)1(6)7/h7-8,10-11,15-17,21H,3-6,9,12-14H2,1-2H3,(H2,26,30)(H,27,28);(H,6,7).
What are the key properties of N-(3-amino-3-oxopropyl)-3-chloro-N-heptan-4-yl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid?
N-(3-amino-3-oxopropyl)-3-chloro-N-heptan-4-yl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 575.03 g/mol, XLogP of 5.15, 14 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-heptan-4-yl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18348863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).