N-[4-[3-(2-chloro-6-piperazin-1-yl-4-pyridinyl)-2-hydroxyphenyl]-2-fluorophenyl]acetamide

C23H22ClFN4O2 — CID 166165946

IUPACN-[4-[3-(2-chloro-6-piperazin-1-yl-4-pyridinyl)-2-hydroxyphenyl]-2-fluorophenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2cccc(-c3cc(Cl)nc(N4CCNCC4)c3)c2O)cc1F
InChIInChI=1S/C23H22ClFN4O2/c1-14(30)27-20-6-5-15(11-19(20)25)17-3-2-4-18(23(17)31)16-12-21(24)28-22(13-16)29-9-7-26-8-10-29/h2-6,11-13,26,31H,7-10H2,1H3,(H,27,30)
InChIKeyNUGIDCBSLMRBLC-UHFFFAOYSA-N
MW440.91 g/mol
LogP4.28
Rot. Bonds4

About N-[4-[3-(2-chloro-6-piperazin-1-yl-4-pyridinyl)-2-hydroxyphenyl]-2-fluorophenyl]acetamide

N-[4-[3-(2-chloro-6-piperazin-1-yl-4-pyridinyl)-2-hydroxyphenyl]-2-fluorophenyl]acetamide (PubChem CID 166165946) has the molecular formula C23H22ClFN4O2 and a molecular weight of 440.91 g/mol. Its IUPAC name is N-[4-[3-(2-chloro-6-piperazin-1-yl-4-pyridinyl)-2-hydroxyphenyl]-2-fluorophenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-(2-chloro-6-piperazin-1-yl-4-pyridinyl)-2-hydroxyphenyl]-2-fluorophenyl]acetamide
PubChem CID166165946
Molecular FormulaC23H22ClFN4O2
Molecular Weight440.91 g/mol
Exact Mass440.14
IUPAC NameN-[4-[3-(2-chloro-6-piperazin-1-yl-4-pyridinyl)-2-hydroxyphenyl]-2-fluorophenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2cccc(-c3cc(Cl)nc(N4CCNCC4)c3)c2O)cc1F
InChIInChI=1S/C23H22ClFN4O2/c1-14(30)27-20-6-5-15(11-19(20)25)17-3-2-4-18(23(17)31)16-12-21(24)28-22(13-16)29-9-7-26-8-10-29/h2-6,11-13,26,31H,7-10H2,1H3,(H,27,30)
InChIKeyNUGIDCBSLMRBLC-UHFFFAOYSA-N
XLogP4.28
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(2-chloro-6-piperazin-1-yl-4-pyridinyl)-2-hydroxyphenyl]-2-fluorophenyl]acetamide?
The IUPAC name of N-[4-[3-(2-chloro-6-piperazin-1-yl-4-pyridinyl)-2-hydroxyphenyl]-2-fluorophenyl]acetamide (CID 166165946) is N-[4-[3-(2-chloro-6-piperazin-1-yl-4-pyridinyl)-2-hydroxyphenyl]-2-fluorophenyl]acetamide.
What is the SMILES notation for N-[4-[3-(2-chloro-6-piperazin-1-yl-4-pyridinyl)-2-hydroxyphenyl]-2-fluorophenyl]acetamide?
The canonical SMILES for N-[4-[3-(2-chloro-6-piperazin-1-yl-4-pyridinyl)-2-hydroxyphenyl]-2-fluorophenyl]acetamide is CC(=O)Nc1ccc(-c2cccc(-c3cc(Cl)nc(N4CCNCC4)c3)c2O)cc1F.
What is the InChIKey of N-[4-[3-(2-chloro-6-piperazin-1-yl-4-pyridinyl)-2-hydroxyphenyl]-2-fluorophenyl]acetamide?
The InChIKey is NUGIDCBSLMRBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4O2/c1-14(30)27-20-6-5-15(11-19(20)25)17-3-2-4-18(23(17)31)16-12-21(24)28-22(13-16)29-9-7-26-8-10-29/h2-6,11-13,26,31H,7-10H2,1H3,(H,27,30).
What are the key properties of N-[4-[3-(2-chloro-6-piperazin-1-yl-4-pyridinyl)-2-hydroxyphenyl]-2-fluorophenyl]acetamide?
N-[4-[3-(2-chloro-6-piperazin-1-yl-4-pyridinyl)-2-hydroxyphenyl]-2-fluorophenyl]acetamide has a molecular weight of 440.91 g/mol, XLogP of 4.28, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(2-chloro-6-piperazin-1-yl-4-pyridinyl)-2-hydroxyphenyl]-2-fluorophenyl]acetamide is sourced from PubChem (CID 166165946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).