4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide

C26H34FN5O3 — CID 77106546

IUPAC4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide
SMILESCCc1cnc(N2CCC(CCCOc3ccc(C(=O)NCC4CCC(=O)N4)c(F)c3)CC2)nc1
InChIInChI=1S/C26H34FN5O3/c1-2-18-15-29-26(30-16-18)32-11-9-19(10-12-32)4-3-13-35-21-6-7-22(23(27)14-21)25(34)28-17-20-5-8-24(33)31-20/h6-7,14-16,19-20H,2-5,8-13,17H2,1H3,(H,28,34)(H,31,33)
InChIKeyIHKZHMJMEOICER-UHFFFAOYSA-N
MW483.59 g/mol
LogP3.26
Rot. Bonds10

About 4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide

4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide (PubChem CID 77106546) has the molecular formula C26H34FN5O3 and a molecular weight of 483.59 g/mol. Its IUPAC name is 4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide.

Molecular Properties

Compound Name4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide
PubChem CID77106546
Molecular FormulaC26H34FN5O3
Molecular Weight483.59 g/mol
Exact Mass483.26
IUPAC Name4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide
SMILESCCc1cnc(N2CCC(CCCOc3ccc(C(=O)NCC4CCC(=O)N4)c(F)c3)CC2)nc1
InChIInChI=1S/C26H34FN5O3/c1-2-18-15-29-26(30-16-18)32-11-9-19(10-12-32)4-3-13-35-21-6-7-22(23(27)14-21)25(34)28-17-20-5-8-24(33)31-20/h6-7,14-16,19-20H,2-5,8-13,17H2,1H3,(H,28,34)(H,31,33)
InChIKeyIHKZHMJMEOICER-UHFFFAOYSA-N
XLogP3.26
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide?
The IUPAC name of 4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide (CID 77106546) is 4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide.
What is the SMILES notation for 4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide?
The canonical SMILES for 4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide is CCc1cnc(N2CCC(CCCOc3ccc(C(=O)NCC4CCC(=O)N4)c(F)c3)CC2)nc1.
What is the InChIKey of 4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide?
The InChIKey is IHKZHMJMEOICER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN5O3/c1-2-18-15-29-26(30-16-18)32-11-9-19(10-12-32)4-3-13-35-21-6-7-22(23(27)14-21)25(34)28-17-20-5-8-24(33)31-20/h6-7,14-16,19-20H,2-5,8-13,17H2,1H3,(H,28,34)(H,31,33).
What are the key properties of 4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide?
4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide has a molecular weight of 483.59 g/mol, XLogP of 3.26, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide is sourced from PubChem (CID 77106546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).