4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[2-(2,6-dimethyl-4-pyridinyl)ethyl]pent-4-enamide

C22H25ClFN3O3 — CID 166896112

IUPAC4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[2-(2,6-dimethyl-4-pyridinyl)ethyl]pent-4-enamide
SMILESC=C(CCC(=O)NCCc1cc(C)nc(C)c1)NC(=O)COc1ccc(Cl)c(F)c1
InChIInChI=1S/C22H25ClFN3O3/c1-14(27-22(29)13-30-18-5-6-19(23)20(24)12-18)4-7-21(28)25-9-8-17-10-15(2)26-16(3)11-17/h5-6,10-12H,1,4,7-9,13H2,2-3H3,(H,25,28)(H,27,29)
InChIKeyIHDDZCYAAQVQOK-UHFFFAOYSA-N
MW433.91 g/mol
LogP3.64
Rot. Bonds10

About 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[2-(2,6-dimethyl-4-pyridinyl)ethyl]pent-4-enamide

4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[2-(2,6-dimethyl-4-pyridinyl)ethyl]pent-4-enamide (PubChem CID 166896112) has the molecular formula C22H25ClFN3O3 and a molecular weight of 433.91 g/mol. Its IUPAC name is 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[2-(2,6-dimethyl-4-pyridinyl)ethyl]pent-4-enamide.

Molecular Properties

Compound Name4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[2-(2,6-dimethyl-4-pyridinyl)ethyl]pent-4-enamide
PubChem CID166896112
Molecular FormulaC22H25ClFN3O3
Molecular Weight433.91 g/mol
Exact Mass433.16
IUPAC Name4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[2-(2,6-dimethyl-4-pyridinyl)ethyl]pent-4-enamide
SMILESC=C(CCC(=O)NCCc1cc(C)nc(C)c1)NC(=O)COc1ccc(Cl)c(F)c1
InChIInChI=1S/C22H25ClFN3O3/c1-14(27-22(29)13-30-18-5-6-19(23)20(24)12-18)4-7-21(28)25-9-8-17-10-15(2)26-16(3)11-17/h5-6,10-12H,1,4,7-9,13H2,2-3H3,(H,25,28)(H,27,29)
InChIKeyIHDDZCYAAQVQOK-UHFFFAOYSA-N
XLogP3.64
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.91
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[2-(2,6-dimethyl-4-pyridinyl)ethyl]pent-4-enamide?
The IUPAC name of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[2-(2,6-dimethyl-4-pyridinyl)ethyl]pent-4-enamide (CID 166896112) is 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[2-(2,6-dimethyl-4-pyridinyl)ethyl]pent-4-enamide.
What is the SMILES notation for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[2-(2,6-dimethyl-4-pyridinyl)ethyl]pent-4-enamide?
The canonical SMILES for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[2-(2,6-dimethyl-4-pyridinyl)ethyl]pent-4-enamide is C=C(CCC(=O)NCCc1cc(C)nc(C)c1)NC(=O)COc1ccc(Cl)c(F)c1.
What is the InChIKey of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[2-(2,6-dimethyl-4-pyridinyl)ethyl]pent-4-enamide?
The InChIKey is IHDDZCYAAQVQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3O3/c1-14(27-22(29)13-30-18-5-6-19(23)20(24)12-18)4-7-21(28)25-9-8-17-10-15(2)26-16(3)11-17/h5-6,10-12H,1,4,7-9,13H2,2-3H3,(H,25,28)(H,27,29).
What are the key properties of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[2-(2,6-dimethyl-4-pyridinyl)ethyl]pent-4-enamide?
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[2-(2,6-dimethyl-4-pyridinyl)ethyl]pent-4-enamide has a molecular weight of 433.91 g/mol, XLogP of 3.64, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[2-(2,6-dimethyl-4-pyridinyl)ethyl]pent-4-enamide is sourced from PubChem (CID 166896112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).