N-[2-[[4-(4-chloro-3-fluorophenyl)-6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]amino]ethyl]acetamide

C22H21ClFN3O2 — CID 137290608

IUPACN-[2-[[4-(4-chloro-3-fluorophenyl)-6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1cc(-c2ccc(Cl)c(F)c2)cc(-c2cc(C)ccc2O)n1
InChIInChI=1S/C22H21ClFN3O2/c1-13-3-6-21(29)17(9-13)20-11-16(15-4-5-18(23)19(24)10-15)12-22(27-20)26-8-7-25-14(2)28/h3-6,9-12,29H,7-8H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyMPAQLMNGEGLELP-UHFFFAOYSA-N
MW413.88 g/mol
LogP4.77
Rot. Bonds6

About N-[2-[[4-(4-chloro-3-fluorophenyl)-6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]amino]ethyl]acetamide

N-[2-[[4-(4-chloro-3-fluorophenyl)-6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]amino]ethyl]acetamide (PubChem CID 137290608) has the molecular formula C22H21ClFN3O2 and a molecular weight of 413.88 g/mol. Its IUPAC name is N-[2-[[4-(4-chloro-3-fluorophenyl)-6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[4-(4-chloro-3-fluorophenyl)-6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]amino]ethyl]acetamide
PubChem CID137290608
Molecular FormulaC22H21ClFN3O2
Molecular Weight413.88 g/mol
Exact Mass413.13
IUPAC NameN-[2-[[4-(4-chloro-3-fluorophenyl)-6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1cc(-c2ccc(Cl)c(F)c2)cc(-c2cc(C)ccc2O)n1
InChIInChI=1S/C22H21ClFN3O2/c1-13-3-6-21(29)17(9-13)20-11-16(15-4-5-18(23)19(24)10-15)12-22(27-20)26-8-7-25-14(2)28/h3-6,9-12,29H,7-8H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyMPAQLMNGEGLELP-UHFFFAOYSA-N
XLogP4.77
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-tert-butylphenyl)-6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 137278705
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 137278717
6-Chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one
CID 137288869
6-chloro-1-(2,6-diethylphenyl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 137288870
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
CID 137297915
6-chloro-1-(2-ethyl-6-methylphenyl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146234893
6-chloro-1-(2,6-dimethylphenyl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146235857
N-[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]-N-methylacetamide
CID 136399923
N-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methyl]-4-methylpiperazine-1-carboxamide
CID 136399966
N-[[2-amino-6-[5-[4-chloro-N-(2-fluoroethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methyl]-2-anilinoacetamide
CID 136399973
4-[[[4-(2-Chloro-6-fluorophenyl)-6-(5-fluoro-2-hydroxyphenyl)-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 136607305
N-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methyl]propanamide
CID 136622114

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(4-chloro-3-fluorophenyl)-6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[4-(4-chloro-3-fluorophenyl)-6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]amino]ethyl]acetamide (CID 137290608) is N-[2-[[4-(4-chloro-3-fluorophenyl)-6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[4-(4-chloro-3-fluorophenyl)-6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[4-(4-chloro-3-fluorophenyl)-6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]amino]ethyl]acetamide is CC(=O)NCCNc1cc(-c2ccc(Cl)c(F)c2)cc(-c2cc(C)ccc2O)n1.
What is the InChIKey of N-[2-[[4-(4-chloro-3-fluorophenyl)-6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]amino]ethyl]acetamide?
The InChIKey is MPAQLMNGEGLELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O2/c1-13-3-6-21(29)17(9-13)20-11-16(15-4-5-18(23)19(24)10-15)12-22(27-20)26-8-7-25-14(2)28/h3-6,9-12,29H,7-8H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of N-[2-[[4-(4-chloro-3-fluorophenyl)-6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]amino]ethyl]acetamide?
N-[2-[[4-(4-chloro-3-fluorophenyl)-6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]amino]ethyl]acetamide has a molecular weight of 413.88 g/mol, XLogP of 4.77, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(4-chloro-3-fluorophenyl)-6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]amino]ethyl]acetamide is sourced from PubChem (CID 137290608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).