3-(1,3-benzodioxol-5-yl)-N-[(3S,5R)-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidin-3-yl]propanamide

C19H21FN4O4 — CID 166614034

IUPAC3-(1,3-benzodioxol-5-yl)-N-[(3S,5R)-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidin-3-yl]propanamide
SMILESO=C(CCc1ccc2c(c1)OCO2)N[C@H]1C[C@@H](O)CN(c2ncc(F)cn2)C1
InChIInChI=1S/C19H21FN4O4/c20-13-7-21-19(22-8-13)24-9-14(6-15(25)10-24)23-18(26)4-2-12-1-3-16-17(5-12)28-11-27-16/h1,3,5,7-8,14-15,25H,2,4,6,9-11H2,(H,23,26)/t14-,15+/m0/s1
InChIKeyGOEVLDGVFBLQQF-LSDHHAIUSA-N
MW388.40 g/mol
LogP1.03
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-N-[(3S,5R)-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidin-3-yl]propanamide

3-(1,3-benzodioxol-5-yl)-N-[(3S,5R)-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidin-3-yl]propanamide (PubChem CID 166614034) has the molecular formula C19H21FN4O4 and a molecular weight of 388.40 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[(3S,5R)-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidin-3-yl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[(3S,5R)-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidin-3-yl]propanamide
PubChem CID166614034
Molecular FormulaC19H21FN4O4
Molecular Weight388.40 g/mol
Exact Mass388.15
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[(3S,5R)-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidin-3-yl]propanamide
SMILESO=C(CCc1ccc2c(c1)OCO2)N[C@H]1C[C@@H](O)CN(c2ncc(F)cn2)C1
InChIInChI=1S/C19H21FN4O4/c20-13-7-21-19(22-8-13)24-9-14(6-15(25)10-24)23-18(26)4-2-12-1-3-16-17(5-12)28-11-27-16/h1,3,5,7-8,14-15,25H,2,4,6,9-11H2,(H,23,26)/t14-,15+/m0/s1
InChIKeyGOEVLDGVFBLQQF-LSDHHAIUSA-N
XLogP1.03
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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3-(1,3-benzodioxol-5-yl)-N-(3-methylcyclopentyl)propanamide
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N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(1,3-benzodioxol-5-yl)propanamide
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N-[1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-4-yl]-3-phenylpropanamide
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N-[(3aR,5S,6S,7aS)-2-(3-fluoro-4-pyridinyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(1,3-benzodioxol-5-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(3S,5R)-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidin-3-yl]propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(3S,5R)-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidin-3-yl]propanamide (CID 166614034) is 3-(1,3-benzodioxol-5-yl)-N-[(3S,5R)-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidin-3-yl]propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[(3S,5R)-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidin-3-yl]propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[(3S,5R)-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidin-3-yl]propanamide is O=C(CCc1ccc2c(c1)OCO2)N[C@H]1C[C@@H](O)CN(c2ncc(F)cn2)C1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[(3S,5R)-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidin-3-yl]propanamide?
The InChIKey is GOEVLDGVFBLQQF-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H21FN4O4/c20-13-7-21-19(22-8-13)24-9-14(6-15(25)10-24)23-18(26)4-2-12-1-3-16-17(5-12)28-11-27-16/h1,3,5,7-8,14-15,25H,2,4,6,9-11H2,(H,23,26)/t14-,15+/m0/s1.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[(3S,5R)-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidin-3-yl]propanamide?
3-(1,3-benzodioxol-5-yl)-N-[(3S,5R)-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidin-3-yl]propanamide has a molecular weight of 388.40 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[(3S,5R)-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidin-3-yl]propanamide is sourced from PubChem (CID 166614034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).