4-[1-(2-fluoroprop-2-enoyl)piperidin-4-yl]-2-(5-phenoxy-2-pyridinyl)benzamide

C26H24FN3O3 — CID 163208528

IUPAC4-[1-(2-fluoroprop-2-enoyl)piperidin-4-yl]-2-(5-phenoxy-2-pyridinyl)benzamide
SMILESC=C(F)C(=O)N1CCC(c2ccc(C(N)=O)c(-c3ccc(Oc4ccccc4)cn3)c2)CC1
InChIInChI=1S/C26H24FN3O3/c1-17(27)26(32)30-13-11-18(12-14-30)19-7-9-22(25(28)31)23(15-19)24-10-8-21(16-29-24)33-20-5-3-2-4-6-20/h2-10,15-16,18H,1,11-14H2,(H2,28,31)
InChIKeyHJTFHDFPRRICBE-UHFFFAOYSA-N
MW445.49 g/mol
LogP4.83
Rot. Bonds6

About 4-[1-(2-fluoroprop-2-enoyl)piperidin-4-yl]-2-(5-phenoxy-2-pyridinyl)benzamide

4-[1-(2-fluoroprop-2-enoyl)piperidin-4-yl]-2-(5-phenoxy-2-pyridinyl)benzamide (PubChem CID 163208528) has the molecular formula C26H24FN3O3 and a molecular weight of 445.49 g/mol. Its IUPAC name is 4-[1-(2-fluoroprop-2-enoyl)piperidin-4-yl]-2-(5-phenoxy-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[1-(2-fluoroprop-2-enoyl)piperidin-4-yl]-2-(5-phenoxy-2-pyridinyl)benzamide
PubChem CID163208528
Molecular FormulaC26H24FN3O3
Molecular Weight445.49 g/mol
Exact Mass445.18
IUPAC Name4-[1-(2-fluoroprop-2-enoyl)piperidin-4-yl]-2-(5-phenoxy-2-pyridinyl)benzamide
SMILESC=C(F)C(=O)N1CCC(c2ccc(C(N)=O)c(-c3ccc(Oc4ccccc4)cn3)c2)CC1
InChIInChI=1S/C26H24FN3O3/c1-17(27)26(32)30-13-11-18(12-14-30)19-7-9-22(25(28)31)23(15-19)24-10-8-21(16-29-24)33-20-5-3-2-4-6-20/h2-10,15-16,18H,1,11-14H2,(H2,28,31)
InChIKeyHJTFHDFPRRICBE-UHFFFAOYSA-N
XLogP4.83
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-fluoroprop-2-enoyl)piperidin-4-yl]-2-(5-phenoxy-2-pyridinyl)benzamide?
The IUPAC name of 4-[1-(2-fluoroprop-2-enoyl)piperidin-4-yl]-2-(5-phenoxy-2-pyridinyl)benzamide (CID 163208528) is 4-[1-(2-fluoroprop-2-enoyl)piperidin-4-yl]-2-(5-phenoxy-2-pyridinyl)benzamide.
What is the SMILES notation for 4-[1-(2-fluoroprop-2-enoyl)piperidin-4-yl]-2-(5-phenoxy-2-pyridinyl)benzamide?
The canonical SMILES for 4-[1-(2-fluoroprop-2-enoyl)piperidin-4-yl]-2-(5-phenoxy-2-pyridinyl)benzamide is C=C(F)C(=O)N1CCC(c2ccc(C(N)=O)c(-c3ccc(Oc4ccccc4)cn3)c2)CC1.
What is the InChIKey of 4-[1-(2-fluoroprop-2-enoyl)piperidin-4-yl]-2-(5-phenoxy-2-pyridinyl)benzamide?
The InChIKey is HJTFHDFPRRICBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O3/c1-17(27)26(32)30-13-11-18(12-14-30)19-7-9-22(25(28)31)23(15-19)24-10-8-21(16-29-24)33-20-5-3-2-4-6-20/h2-10,15-16,18H,1,11-14H2,(H2,28,31).
What are the key properties of 4-[1-(2-fluoroprop-2-enoyl)piperidin-4-yl]-2-(5-phenoxy-2-pyridinyl)benzamide?
4-[1-(2-fluoroprop-2-enoyl)piperidin-4-yl]-2-(5-phenoxy-2-pyridinyl)benzamide has a molecular weight of 445.49 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-fluoroprop-2-enoyl)piperidin-4-yl]-2-(5-phenoxy-2-pyridinyl)benzamide is sourced from PubChem (CID 163208528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).