N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzamide

C28H30Cl2FN5O3 — CID 21111001

IUPACN-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzamide
SMILESCC(=O)N1CCN(CCNC(=O)c2cccc(-c3cnc(N)c(OC(C)c4c(Cl)ccc(F)c4Cl)c3)c2)CC1
InChIInChI=1S/C28H30Cl2FN5O3/c1-17(25-22(29)6-7-23(31)26(25)30)39-24-15-21(16-34-27(24)32)19-4-3-5-20(14-19)28(38)33-8-9-35-10-12-36(13-11-35)18(2)37/h3-7,14-17H,8-13H2,1-2H3,(H2,32,34)(H,33,38)
InChIKeyASPWPTGBBNMCPW-UHFFFAOYSA-N
MW574.48 g/mol
LogP4.81
Rot. Bonds8

About N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzamide

N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzamide (PubChem CID 21111001) has the molecular formula C28H30Cl2FN5O3 and a molecular weight of 574.48 g/mol. Its IUPAC name is N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzamide
PubChem CID21111001
Molecular FormulaC28H30Cl2FN5O3
Molecular Weight574.48 g/mol
Exact Mass573.17
IUPAC NameN-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzamide
SMILESCC(=O)N1CCN(CCNC(=O)c2cccc(-c3cnc(N)c(OC(C)c4c(Cl)ccc(F)c4Cl)c3)c2)CC1
InChIInChI=1S/C28H30Cl2FN5O3/c1-17(25-22(29)6-7-23(31)26(25)30)39-24-15-21(16-34-27(24)32)19-4-3-5-20(14-19)28(38)33-8-9-35-10-12-36(13-11-35)18(2)37/h3-7,14-17H,8-13H2,1-2H3,(H2,32,34)(H,33,38)
InChIKeyASPWPTGBBNMCPW-UHFFFAOYSA-N
XLogP4.81
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.48
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzamide?
The IUPAC name of N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzamide (CID 21111001) is N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzamide.
What is the SMILES notation for N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzamide?
The canonical SMILES for N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzamide is CC(=O)N1CCN(CCNC(=O)c2cccc(-c3cnc(N)c(OC(C)c4c(Cl)ccc(F)c4Cl)c3)c2)CC1.
What is the InChIKey of N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzamide?
The InChIKey is ASPWPTGBBNMCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2FN5O3/c1-17(25-22(29)6-7-23(31)26(25)30)39-24-15-21(16-34-27(24)32)19-4-3-5-20(14-19)28(38)33-8-9-35-10-12-36(13-11-35)18(2)37/h3-7,14-17H,8-13H2,1-2H3,(H2,32,34)(H,33,38).
What are the key properties of N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzamide?
N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzamide has a molecular weight of 574.48 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzamide is sourced from PubChem (CID 21111001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).