N-ethyl-4-[[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-carboxamide

C17H22FN5O2 — CID 91628692

IUPACN-ethyl-4-[[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-carboxamide
SMILESCCNC(=O)N1CCC(Cc2n[nH]c(=O)n2-c2ccccc2F)CC1
InChIInChI=1S/C17H22FN5O2/c1-2-19-16(24)22-9-7-12(8-10-22)11-15-20-21-17(25)23(15)14-6-4-3-5-13(14)18/h3-6,12H,2,7-11H2,1H3,(H,19,24)(H,21,25)
InChIKeyVUPWNXNXFLOHEE-UHFFFAOYSA-N
MW347.39 g/mol
LogP1.68
Rot. Bonds4

About N-ethyl-4-[[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-carboxamide

N-ethyl-4-[[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-carboxamide (PubChem CID 91628692) has the molecular formula C17H22FN5O2 and a molecular weight of 347.39 g/mol. Its IUPAC name is N-ethyl-4-[[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-[[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-carboxamide
PubChem CID91628692
Molecular FormulaC17H22FN5O2
Molecular Weight347.39 g/mol
Exact Mass347.18
IUPAC NameN-ethyl-4-[[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-carboxamide
SMILESCCNC(=O)N1CCC(Cc2n[nH]c(=O)n2-c2ccccc2F)CC1
InChIInChI=1S/C17H22FN5O2/c1-2-19-16(24)22-9-7-12(8-10-22)11-15-20-21-17(25)23(15)14-6-4-3-5-13(14)18/h3-6,12H,2,7-11H2,1H3,(H,19,24)(H,21,25)
InChIKeyVUPWNXNXFLOHEE-UHFFFAOYSA-N
XLogP1.68
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-carboxamide?
The IUPAC name of N-ethyl-4-[[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-carboxamide (CID 91628692) is N-ethyl-4-[[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-carboxamide.
What is the SMILES notation for N-ethyl-4-[[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-carboxamide?
The canonical SMILES for N-ethyl-4-[[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-carboxamide is CCNC(=O)N1CCC(Cc2n[nH]c(=O)n2-c2ccccc2F)CC1.
What is the InChIKey of N-ethyl-4-[[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-carboxamide?
The InChIKey is VUPWNXNXFLOHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O2/c1-2-19-16(24)22-9-7-12(8-10-22)11-15-20-21-17(25)23(15)14-6-4-3-5-13(14)18/h3-6,12H,2,7-11H2,1H3,(H,19,24)(H,21,25).
What are the key properties of N-ethyl-4-[[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-carboxamide?
N-ethyl-4-[[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-carboxamide has a molecular weight of 347.39 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-carboxamide is sourced from PubChem (CID 91628692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).