N-[4-[3-[5-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]acetamide

C27H30ClFN4O2 — CID 167333397

IUPACN-[4-[3-[5-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2cc(F)cc(-c3cncc(N4CCN(C(C)(C)C)CC4)c3)c2O)cc1Cl
InChIInChI=1S/C27H30ClFN4O2/c1-17(34)31-25-6-5-18(12-24(25)28)22-13-20(29)14-23(26(22)35)19-11-21(16-30-15-19)32-7-9-33(10-8-32)27(2,3)4/h5-6,11-16,35H,7-10H2,1-4H3,(H,31,34)
InChIKeyJUXMMSKMYMVDGB-UHFFFAOYSA-N
MW497.01 g/mol
LogP5.79
Rot. Bonds4

About N-[4-[3-[5-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]acetamide

N-[4-[3-[5-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]acetamide (PubChem CID 167333397) has the molecular formula C27H30ClFN4O2 and a molecular weight of 497.01 g/mol. Its IUPAC name is N-[4-[3-[5-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-[5-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]acetamide
PubChem CID167333397
Molecular FormulaC27H30ClFN4O2
Molecular Weight497.01 g/mol
Exact Mass496.20
IUPAC NameN-[4-[3-[5-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2cc(F)cc(-c3cncc(N4CCN(C(C)(C)C)CC4)c3)c2O)cc1Cl
InChIInChI=1S/C27H30ClFN4O2/c1-17(34)31-25-6-5-18(12-24(25)28)22-13-20(29)14-23(26(22)35)19-11-21(16-30-15-19)32-7-9-33(10-8-32)27(2,3)4/h5-6,11-16,35H,7-10H2,1-4H3,(H,31,34)
InChIKeyJUXMMSKMYMVDGB-UHFFFAOYSA-N
XLogP5.79
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.01
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[5-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]acetamide?
The IUPAC name of N-[4-[3-[5-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]acetamide (CID 167333397) is N-[4-[3-[5-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]acetamide.
What is the SMILES notation for N-[4-[3-[5-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]acetamide?
The canonical SMILES for N-[4-[3-[5-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]acetamide is CC(=O)Nc1ccc(-c2cc(F)cc(-c3cncc(N4CCN(C(C)(C)C)CC4)c3)c2O)cc1Cl.
What is the InChIKey of N-[4-[3-[5-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]acetamide?
The InChIKey is JUXMMSKMYMVDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN4O2/c1-17(34)31-25-6-5-18(12-24(25)28)22-13-20(29)14-23(26(22)35)19-11-21(16-30-15-19)32-7-9-33(10-8-32)27(2,3)4/h5-6,11-16,35H,7-10H2,1-4H3,(H,31,34).
What are the key properties of N-[4-[3-[5-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]acetamide?
N-[4-[3-[5-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]acetamide has a molecular weight of 497.01 g/mol, XLogP of 5.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[5-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]acetamide is sourced from PubChem (CID 167333397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).