1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

C19H24F2N4O — CID 56874754

IUPAC1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
SMILESCc1nc(CCC(=O)N2CCCC(CCc3c(F)cccc3F)C2)n[nH]1
InChIInChI=1S/C19H24F2N4O/c1-13-22-18(24-23-13)9-10-19(26)25-11-3-4-14(12-25)7-8-15-16(20)5-2-6-17(15)21/h2,5-6,14H,3-4,7-12H2,1H3,(H,22,23,24)
InChIKeyZZFWJCSBQHZIJR-UHFFFAOYSA-N
MW362.42 g/mol
LogP3.20
Rot. Bonds6

About 1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one (PubChem CID 56874754) has the molecular formula C19H24F2N4O and a molecular weight of 362.42 g/mol. Its IUPAC name is 1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
PubChem CID56874754
Molecular FormulaC19H24F2N4O
Molecular Weight362.42 g/mol
Exact Mass362.19
IUPAC Name1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
SMILESCc1nc(CCC(=O)N2CCCC(CCc3c(F)cccc3F)C2)n[nH]1
InChIInChI=1S/C19H24F2N4O/c1-13-22-18(24-23-13)9-10-19(26)25-11-3-4-14(12-25)7-8-15-16(20)5-2-6-17(15)21/h2,5-6,14H,3-4,7-12H2,1H3,(H,22,23,24)
InChIKeyZZFWJCSBQHZIJR-UHFFFAOYSA-N
XLogP3.20
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one?
The IUPAC name of 1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one (CID 56874754) is 1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one?
The canonical SMILES for 1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one is Cc1nc(CCC(=O)N2CCCC(CCc3c(F)cccc3F)C2)n[nH]1.
What is the InChIKey of 1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one?
The InChIKey is ZZFWJCSBQHZIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N4O/c1-13-22-18(24-23-13)9-10-19(26)25-11-3-4-14(12-25)7-8-15-16(20)5-2-6-17(15)21/h2,5-6,14H,3-4,7-12H2,1H3,(H,22,23,24).
What are the key properties of 1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one?
1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one has a molecular weight of 362.42 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one is sourced from PubChem (CID 56874754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).