4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidene-N-(3-pyridin-3-ylpropyl)butanamide

C21H23ClFN3O3 — CID 138736177

IUPAC4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidene-N-(3-pyridin-3-ylpropyl)butanamide
SMILESC=C(CCNC(=O)COc1ccc(Cl)c(F)c1)C(=O)NCCCc1cccnc1
InChIInChI=1S/C21H23ClFN3O3/c1-15(21(28)26-10-3-5-16-4-2-9-24-13-16)8-11-25-20(27)14-29-17-6-7-18(22)19(23)12-17/h2,4,6-7,9,12-13H,1,3,5,8,10-11,14H2,(H,25,27)(H,26,28)
InChIKeyHZCFWUQMLHRUOF-UHFFFAOYSA-N
MW419.88 g/mol
LogP3.06
Rot. Bonds11

About 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidene-N-(3-pyridin-3-ylpropyl)butanamide

4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidene-N-(3-pyridin-3-ylpropyl)butanamide (PubChem CID 138736177) has the molecular formula C21H23ClFN3O3 and a molecular weight of 419.88 g/mol. Its IUPAC name is 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidene-N-(3-pyridin-3-ylpropyl)butanamide.

Molecular Properties

Compound Name4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidene-N-(3-pyridin-3-ylpropyl)butanamide
PubChem CID138736177
Molecular FormulaC21H23ClFN3O3
Molecular Weight419.88 g/mol
Exact Mass419.14
IUPAC Name4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidene-N-(3-pyridin-3-ylpropyl)butanamide
SMILESC=C(CCNC(=O)COc1ccc(Cl)c(F)c1)C(=O)NCCCc1cccnc1
InChIInChI=1S/C21H23ClFN3O3/c1-15(21(28)26-10-3-5-16-4-2-9-24-13-16)8-11-25-20(27)14-29-17-6-7-18(22)19(23)12-17/h2,4,6-7,9,12-13H,1,3,5,8,10-11,14H2,(H,25,27)(H,26,28)
InChIKeyHZCFWUQMLHRUOF-UHFFFAOYSA-N
XLogP3.06
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.88
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidene-N-(3-pyridin-3-ylpropyl)butanamide?
The IUPAC name of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidene-N-(3-pyridin-3-ylpropyl)butanamide (CID 138736177) is 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidene-N-(3-pyridin-3-ylpropyl)butanamide.
What is the SMILES notation for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidene-N-(3-pyridin-3-ylpropyl)butanamide?
The canonical SMILES for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidene-N-(3-pyridin-3-ylpropyl)butanamide is C=C(CCNC(=O)COc1ccc(Cl)c(F)c1)C(=O)NCCCc1cccnc1.
What is the InChIKey of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidene-N-(3-pyridin-3-ylpropyl)butanamide?
The InChIKey is HZCFWUQMLHRUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O3/c1-15(21(28)26-10-3-5-16-4-2-9-24-13-16)8-11-25-20(27)14-29-17-6-7-18(22)19(23)12-17/h2,4,6-7,9,12-13H,1,3,5,8,10-11,14H2,(H,25,27)(H,26,28).
What are the key properties of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidene-N-(3-pyridin-3-ylpropyl)butanamide?
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylidene-N-(3-pyridin-3-ylpropyl)butanamide has a molecular weight of 419.88 g/mol, XLogP of 3.06, 11 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]-2-methylidene-N-(3-pyridin-3-ylpropyl)butanamide is sourced from PubChem (CID 138736177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).