2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl]amino]-3-methylcyclobuten-1-yl]acetamide

C23H25ClFN3O4 — CID 138632269

IUPAC2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl]amino]-3-methylcyclobuten-1-yl]acetamide
SMILESCCc1nc(C)ccc1OCC(=O)NC1(C)C=C(NC(=O)COc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C23H25ClFN3O4/c1-4-19-20(8-5-14(2)26-19)32-13-22(30)28-23(3)10-15(11-23)27-21(29)12-31-16-6-7-17(24)18(25)9-16/h5-10H,4,11-13H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyKYKYQNGVSSOIOO-UHFFFAOYSA-N
MW461.92 g/mol
LogP3.48
Rot. Bonds9

About 2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl]amino]-3-methylcyclobuten-1-yl]acetamide

2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl]amino]-3-methylcyclobuten-1-yl]acetamide (PubChem CID 138632269) has the molecular formula C23H25ClFN3O4 and a molecular weight of 461.92 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl]amino]-3-methylcyclobuten-1-yl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl]amino]-3-methylcyclobuten-1-yl]acetamide
PubChem CID138632269
Molecular FormulaC23H25ClFN3O4
Molecular Weight461.92 g/mol
Exact Mass461.15
IUPAC Name2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl]amino]-3-methylcyclobuten-1-yl]acetamide
SMILESCCc1nc(C)ccc1OCC(=O)NC1(C)C=C(NC(=O)COc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C23H25ClFN3O4/c1-4-19-20(8-5-14(2)26-19)32-13-22(30)28-23(3)10-15(11-23)27-21(29)12-31-16-6-7-17(24)18(25)9-16/h5-10H,4,11-13H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyKYKYQNGVSSOIOO-UHFFFAOYSA-N
XLogP3.48
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.92
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl]amino]-3-methylcyclobuten-1-yl]acetamide?
The IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl]amino]-3-methylcyclobuten-1-yl]acetamide (CID 138632269) is 2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl]amino]-3-methylcyclobuten-1-yl]acetamide.
What is the SMILES notation for 2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl]amino]-3-methylcyclobuten-1-yl]acetamide?
The canonical SMILES for 2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl]amino]-3-methylcyclobuten-1-yl]acetamide is CCc1nc(C)ccc1OCC(=O)NC1(C)C=C(NC(=O)COc2ccc(Cl)c(F)c2)C1.
What is the InChIKey of 2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl]amino]-3-methylcyclobuten-1-yl]acetamide?
The InChIKey is KYKYQNGVSSOIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN3O4/c1-4-19-20(8-5-14(2)26-19)32-13-22(30)28-23(3)10-15(11-23)27-21(29)12-31-16-6-7-17(24)18(25)9-16/h5-10H,4,11-13H2,1-3H3,(H,27,29)(H,28,30).
What are the key properties of 2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl]amino]-3-methylcyclobuten-1-yl]acetamide?
2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl]amino]-3-methylcyclobuten-1-yl]acetamide has a molecular weight of 461.92 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl]amino]-3-methylcyclobuten-1-yl]acetamide is sourced from PubChem (CID 138632269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).