N-[2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]ethyl]acetamide

C18H20Cl2FN3O3 — CID 10093328

IUPACN-[2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nc(F)c(Cl)c(Oc2ccc(O)c(C(C)C)c2)c1Cl
InChIInChI=1S/C18H20Cl2FN3O3/c1-9(2)12-8-11(4-5-13(12)26)27-16-14(19)17(21)24-18(15(16)20)23-7-6-22-10(3)25/h4-5,8-9,26H,6-7H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyBPHBCGPTOKTYKX-UHFFFAOYSA-N
MW416.28 g/mol
LogP4.70
Rot. Bonds7

About N-[2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]ethyl]acetamide

N-[2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]ethyl]acetamide (PubChem CID 10093328) has the molecular formula C18H20Cl2FN3O3 and a molecular weight of 416.28 g/mol. Its IUPAC name is N-[2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]ethyl]acetamide
PubChem CID10093328
Molecular FormulaC18H20Cl2FN3O3
Molecular Weight416.28 g/mol
Exact Mass415.09
IUPAC NameN-[2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nc(F)c(Cl)c(Oc2ccc(O)c(C(C)C)c2)c1Cl
InChIInChI=1S/C18H20Cl2FN3O3/c1-9(2)12-8-11(4-5-13(12)26)27-16-14(19)17(21)24-18(15(16)20)23-7-6-22-10(3)25/h4-5,8-9,26H,6-7H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyBPHBCGPTOKTYKX-UHFFFAOYSA-N
XLogP4.70
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.28
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]ethyl]acetamide (CID 10093328) is N-[2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]ethyl]acetamide is CC(=O)NCCNc1nc(F)c(Cl)c(Oc2ccc(O)c(C(C)C)c2)c1Cl.
What is the InChIKey of N-[2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]ethyl]acetamide?
The InChIKey is BPHBCGPTOKTYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2FN3O3/c1-9(2)12-8-11(4-5-13(12)26)27-16-14(19)17(21)24-18(15(16)20)23-7-6-22-10(3)25/h4-5,8-9,26H,6-7H2,1-3H3,(H,22,25)(H,23,24).
What are the key properties of N-[2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]ethyl]acetamide?
N-[2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]ethyl]acetamide has a molecular weight of 416.28 g/mol, XLogP of 4.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]ethyl]acetamide is sourced from PubChem (CID 10093328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).