N-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methyl]propanamide

C22H22ClFN4O2 — CID 136622114

IUPACN-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methyl]propanamide
SMILESCCC(=O)NCc1ccc(-c2cc(Nc3ccc(Cl)cc3CF)ccc2O)nc1N
InChIInChI=1S/C22H22ClFN4O2/c1-2-21(30)26-12-13-3-6-19(28-22(13)25)17-10-16(5-8-20(17)29)27-18-7-4-15(23)9-14(18)11-24/h3-10,27,29H,2,11-12H2,1H3,(H2,25,28)(H,26,30)
InChIKeyPOECDOFEHVAHGG-UHFFFAOYSA-N
MW428.90 g/mol
LogP4.93
Rot. Bonds7

About N-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methyl]propanamide

N-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methyl]propanamide (PubChem CID 136622114) has the molecular formula C22H22ClFN4O2 and a molecular weight of 428.90 g/mol. Its IUPAC name is N-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methyl]propanamide.

Molecular Properties

Compound NameN-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methyl]propanamide
PubChem CID136622114
Molecular FormulaC22H22ClFN4O2
Molecular Weight428.90 g/mol
Exact Mass428.14
IUPAC NameN-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methyl]propanamide
SMILESCCC(=O)NCc1ccc(-c2cc(Nc3ccc(Cl)cc3CF)ccc2O)nc1N
InChIInChI=1S/C22H22ClFN4O2/c1-2-21(30)26-12-13-3-6-19(28-22(13)25)17-10-16(5-8-20(17)29)27-18-7-4-15(23)9-14(18)11-24/h3-10,27,29H,2,11-12H2,1H3,(H2,25,28)(H,26,30)
InChIKeyPOECDOFEHVAHGG-UHFFFAOYSA-N
XLogP4.93
TPSA100.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methyl]propanamide?
The IUPAC name of N-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methyl]propanamide (CID 136622114) is N-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methyl]propanamide.
What is the SMILES notation for N-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methyl]propanamide?
The canonical SMILES for N-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methyl]propanamide is CCC(=O)NCc1ccc(-c2cc(Nc3ccc(Cl)cc3CF)ccc2O)nc1N.
What is the InChIKey of N-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methyl]propanamide?
The InChIKey is POECDOFEHVAHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O2/c1-2-21(30)26-12-13-3-6-19(28-22(13)25)17-10-16(5-8-20(17)29)27-18-7-4-15(23)9-14(18)11-24/h3-10,27,29H,2,11-12H2,1H3,(H2,25,28)(H,26,30).
What are the key properties of N-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methyl]propanamide?
N-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methyl]propanamide has a molecular weight of 428.90 g/mol, XLogP of 4.93, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methyl]propanamide is sourced from PubChem (CID 136622114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).