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-prop-2-ynylacetamide

C25H31FN4O4 — CID 121494176

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-prop-2-ynylacetamide
SMILESC#CCN(CC1NC(=O)C2COCCC2N1)C(=O)CN1CCC(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H31FN4O4/c1-2-10-30(14-22-27-21-9-13-34-16-20(21)25(33)28-22)23(31)15-29-11-7-18(8-12-29)24(32)17-3-5-19(26)6-4-17/h1,3-6,18,20-22,27H,7-16H2,(H,28,33)
InChIKeyTXOVCOTVFKJURJ-UHFFFAOYSA-N
MW470.55 g/mol
LogP0.63
Rot. Bonds7

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-prop-2-ynylacetamide

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-prop-2-ynylacetamide (PubChem CID 121494176) has the molecular formula C25H31FN4O4 and a molecular weight of 470.55 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-prop-2-ynylacetamide.

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-prop-2-ynylacetamide
PubChem CID121494176
Molecular FormulaC25H31FN4O4
Molecular Weight470.55 g/mol
Exact Mass470.23
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-prop-2-ynylacetamide
SMILESC#CCN(CC1NC(=O)C2COCCC2N1)C(=O)CN1CCC(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H31FN4O4/c1-2-10-30(14-22-27-21-9-13-34-16-20(21)25(33)28-22)23(31)15-29-11-7-18(8-12-29)24(32)17-3-5-19(26)6-4-17/h1,3-6,18,20-22,27H,7-16H2,(H,28,33)
InChIKeyTXOVCOTVFKJURJ-UHFFFAOYSA-N
XLogP0.63
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-prop-2-ynylacetamide?
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-prop-2-ynylacetamide (CID 121494176) 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-prop-2-ynylacetamide.
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-prop-2-ynylacetamide?
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-prop-2-ynylacetamide is C#CCN(CC1NC(=O)C2COCCC2N1)C(=O)CN1CCC(C(=O)c2ccc(F)cc2)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-prop-2-ynylacetamide?
The InChIKey is TXOVCOTVFKJURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O4/c1-2-10-30(14-22-27-21-9-13-34-16-20(21)25(33)28-22)23(31)15-29-11-7-18(8-12-29)24(32)17-3-5-19(26)6-4-17/h1,3-6,18,20-22,27H,7-16H2,(H,28,33).
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-prop-2-ynylacetamide?
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-prop-2-ynylacetamide has a molecular weight of 470.55 g/mol, XLogP of 0.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-prop-2-ynylacetamide is sourced from PubChem (CID 121494176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).