3-[[4-(aminomethyl)triazol-1-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxamide

C18H25FN6O — CID 45214614

IUPAC3-[[4-(aminomethyl)triazol-1-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxamide
SMILESNCc1cn(CC2CCCN(C(=O)NCCc3ccc(F)cc3)C2)nn1
InChIInChI=1S/C18H25FN6O/c19-16-5-3-14(4-6-16)7-8-21-18(26)24-9-1-2-15(11-24)12-25-13-17(10-20)22-23-25/h3-6,13,15H,1-2,7-12,20H2,(H,21,26)
InChIKeyRBJWQMZVYLUTCV-UHFFFAOYSA-N
MW360.44 g/mol
LogP1.54
Rot. Bonds6

About 3-[[4-(aminomethyl)triazol-1-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxamide

3-[[4-(aminomethyl)triazol-1-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxamide (PubChem CID 45214614) has the molecular formula C18H25FN6O and a molecular weight of 360.44 g/mol. Its IUPAC name is 3-[[4-(aminomethyl)triazol-1-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name3-[[4-(aminomethyl)triazol-1-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxamide
PubChem CID45214614
Molecular FormulaC18H25FN6O
Molecular Weight360.44 g/mol
Exact Mass360.21
IUPAC Name3-[[4-(aminomethyl)triazol-1-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxamide
SMILESNCc1cn(CC2CCCN(C(=O)NCCc3ccc(F)cc3)C2)nn1
InChIInChI=1S/C18H25FN6O/c19-16-5-3-14(4-6-16)7-8-21-18(26)24-9-1-2-15(11-24)12-25-13-17(10-20)22-23-25/h3-6,13,15H,1-2,7-12,20H2,(H,21,26)
InChIKeyRBJWQMZVYLUTCV-UHFFFAOYSA-N
XLogP1.54
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(aminomethyl)triazol-1-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxamide?
The IUPAC name of 3-[[4-(aminomethyl)triazol-1-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxamide (CID 45214614) is 3-[[4-(aminomethyl)triazol-1-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxamide.
What is the SMILES notation for 3-[[4-(aminomethyl)triazol-1-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxamide?
The canonical SMILES for 3-[[4-(aminomethyl)triazol-1-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxamide is NCc1cn(CC2CCCN(C(=O)NCCc3ccc(F)cc3)C2)nn1.
What is the InChIKey of 3-[[4-(aminomethyl)triazol-1-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxamide?
The InChIKey is RBJWQMZVYLUTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN6O/c19-16-5-3-14(4-6-16)7-8-21-18(26)24-9-1-2-15(11-24)12-25-13-17(10-20)22-23-25/h3-6,13,15H,1-2,7-12,20H2,(H,21,26).
What are the key properties of 3-[[4-(aminomethyl)triazol-1-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxamide?
3-[[4-(aminomethyl)triazol-1-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxamide has a molecular weight of 360.44 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(aminomethyl)triazol-1-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxamide is sourced from PubChem (CID 45214614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).