2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(pyridin-4-ylmethyl)acetamide

C28H34FN5O4 — CID 78041643

IUPAC2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(pyridin-4-ylmethyl)acetamide
SMILESO=C(c1ccc(F)cc1)C1CCN(CC(=O)N(Cc2ccncc2)CC2NC(=O)C3COCCC3N2)CC1
InChIInChI=1S/C28H34FN5O4/c29-22-3-1-20(2-4-22)27(36)21-7-12-33(13-8-21)17-26(35)34(15-19-5-10-30-11-6-19)16-25-31-24-9-14-38-18-23(24)28(37)32-25/h1-6,10-11,21,23-25,31H,7-9,12-18H2,(H,32,37)
InChIKeyGQFFYXCFILNRBA-UHFFFAOYSA-N
MW523.61 g/mol
LogP1.59
Rot. Bonds8

About 2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(pyridin-4-ylmethyl)acetamide

2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 78041643) has the molecular formula C28H34FN5O4 and a molecular weight of 523.61 g/mol. Its IUPAC name is 2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(pyridin-4-ylmethyl)acetamide
PubChem CID78041643
Molecular FormulaC28H34FN5O4
Molecular Weight523.61 g/mol
Exact Mass523.26
IUPAC Name2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(pyridin-4-ylmethyl)acetamide
SMILESO=C(c1ccc(F)cc1)C1CCN(CC(=O)N(Cc2ccncc2)CC2NC(=O)C3COCCC3N2)CC1
InChIInChI=1S/C28H34FN5O4/c29-22-3-1-20(2-4-22)27(36)21-7-12-33(13-8-21)17-26(35)34(15-19-5-10-30-11-6-19)16-25-31-24-9-14-38-18-23(24)28(37)32-25/h1-6,10-11,21,23-25,31H,7-9,12-18H2,(H,32,37)
InChIKeyGQFFYXCFILNRBA-UHFFFAOYSA-N
XLogP1.59
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(pyridin-4-ylmethyl)acetamide?
The IUPAC name of 2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(pyridin-4-ylmethyl)acetamide (CID 78041643) is 2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(pyridin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(pyridin-4-ylmethyl)acetamide?
The canonical SMILES for 2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(pyridin-4-ylmethyl)acetamide is O=C(c1ccc(F)cc1)C1CCN(CC(=O)N(Cc2ccncc2)CC2NC(=O)C3COCCC3N2)CC1.
What is the InChIKey of 2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(pyridin-4-ylmethyl)acetamide?
The InChIKey is GQFFYXCFILNRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O4/c29-22-3-1-20(2-4-22)27(36)21-7-12-33(13-8-21)17-26(35)34(15-19-5-10-30-11-6-19)16-25-31-24-9-14-38-18-23(24)28(37)32-25/h1-6,10-11,21,23-25,31H,7-9,12-18H2,(H,32,37).
What are the key properties of 2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(pyridin-4-ylmethyl)acetamide?
2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 523.61 g/mol, XLogP of 1.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 78041643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).