1-[3-[4-[[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione

C21H23FN6O4 — CID 91628668

IUPAC1-[3-[4-[[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
SMILESO=C(CCn1ccc(=O)[nH]c1=O)N1CCC(Cc2n[nH]c(=O)n2-c2ccccc2F)CC1
InChIInChI=1S/C21H23FN6O4/c22-15-3-1-2-4-16(15)28-17(24-25-21(28)32)13-14-5-9-26(10-6-14)19(30)8-12-27-11-7-18(29)23-20(27)31/h1-4,7,11,14H,5-6,8-10,12-13H2,(H,25,32)(H,23,29,31)
InChIKeyDGFGKXVAXRLNNN-UHFFFAOYSA-N
MW442.45 g/mol
LogP0.42
Rot. Bonds6

About 1-[3-[4-[[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione

1-[3-[4-[[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione (PubChem CID 91628668) has the molecular formula C21H23FN6O4 and a molecular weight of 442.45 g/mol. Its IUPAC name is 1-[3-[4-[[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-[4-[[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
PubChem CID91628668
Molecular FormulaC21H23FN6O4
Molecular Weight442.45 g/mol
Exact Mass442.18
IUPAC Name1-[3-[4-[[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
SMILESO=C(CCn1ccc(=O)[nH]c1=O)N1CCC(Cc2n[nH]c(=O)n2-c2ccccc2F)CC1
InChIInChI=1S/C21H23FN6O4/c22-15-3-1-2-4-16(15)28-17(24-25-21(28)32)13-14-5-9-26(10-6-14)19(30)8-12-27-11-7-18(29)23-20(27)31/h1-4,7,11,14H,5-6,8-10,12-13H2,(H,25,32)(H,23,29,31)
InChIKeyDGFGKXVAXRLNNN-UHFFFAOYSA-N
XLogP0.42
TPSA125.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[3-[4-[[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione (CID 91628668) is 1-[3-[4-[[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-[4-[[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3-[4-[[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione is O=C(CCn1ccc(=O)[nH]c1=O)N1CCC(Cc2n[nH]c(=O)n2-c2ccccc2F)CC1.
What is the InChIKey of 1-[3-[4-[[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione?
The InChIKey is DGFGKXVAXRLNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O4/c22-15-3-1-2-4-16(15)28-17(24-25-21(28)32)13-14-5-9-26(10-6-14)19(30)8-12-27-11-7-18(29)23-20(27)31/h1-4,7,11,14H,5-6,8-10,12-13H2,(H,25,32)(H,23,29,31).
What are the key properties of 1-[3-[4-[[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione?
1-[3-[4-[[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione has a molecular weight of 442.45 g/mol, XLogP of 0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione is sourced from PubChem (CID 91628668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).