N-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-1-[(4-fluorophenyl)methyl]triazol-4-amine

C18H26FN5 — CID 118565438

IUPACN-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-1-[(4-fluorophenyl)methyl]triazol-4-amine
SMILESC[C@@H]1CCC[C@H](C)N1CCNc1cn(Cc2ccc(F)cc2)nn1
InChIInChI=1S/C18H26FN5/c1-14-4-3-5-15(2)24(14)11-10-20-18-13-23(22-21-18)12-16-6-8-17(19)9-7-16/h6-9,13-15,20H,3-5,10-12H2,1-2H3/t14-,15+
InChIKeyNRWZPGMUYWHBKY-GASCZTMLSA-N
MW331.44 g/mol
LogP3.14
Rot. Bonds6

About N-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-1-[(4-fluorophenyl)methyl]triazol-4-amine

N-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-1-[(4-fluorophenyl)methyl]triazol-4-amine (PubChem CID 118565438) has the molecular formula C18H26FN5 and a molecular weight of 331.44 g/mol. Its IUPAC name is N-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-1-[(4-fluorophenyl)methyl]triazol-4-amine.

Molecular Properties

Compound NameN-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-1-[(4-fluorophenyl)methyl]triazol-4-amine
PubChem CID118565438
Molecular FormulaC18H26FN5
Molecular Weight331.44 g/mol
Exact Mass331.22
IUPAC NameN-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-1-[(4-fluorophenyl)methyl]triazol-4-amine
SMILESC[C@@H]1CCC[C@H](C)N1CCNc1cn(Cc2ccc(F)cc2)nn1
InChIInChI=1S/C18H26FN5/c1-14-4-3-5-15(2)24(14)11-10-20-18-13-23(22-21-18)12-16-6-8-17(19)9-7-16/h6-9,13-15,20H,3-5,10-12H2,1-2H3/t14-,15+
InChIKeyNRWZPGMUYWHBKY-GASCZTMLSA-N
XLogP3.14
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-1-[(4-fluorophenyl)methyl]triazol-4-amine?
The IUPAC name of N-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-1-[(4-fluorophenyl)methyl]triazol-4-amine (CID 118565438) is N-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-1-[(4-fluorophenyl)methyl]triazol-4-amine.
What is the SMILES notation for N-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-1-[(4-fluorophenyl)methyl]triazol-4-amine?
The canonical SMILES for N-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-1-[(4-fluorophenyl)methyl]triazol-4-amine is C[C@@H]1CCC[C@H](C)N1CCNc1cn(Cc2ccc(F)cc2)nn1.
What is the InChIKey of N-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-1-[(4-fluorophenyl)methyl]triazol-4-amine?
The InChIKey is NRWZPGMUYWHBKY-GASCZTMLSA-N. The full InChI is InChI=1S/C18H26FN5/c1-14-4-3-5-15(2)24(14)11-10-20-18-13-23(22-21-18)12-16-6-8-17(19)9-7-16/h6-9,13-15,20H,3-5,10-12H2,1-2H3/t14-,15+.
What are the key properties of N-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-1-[(4-fluorophenyl)methyl]triazol-4-amine?
N-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-1-[(4-fluorophenyl)methyl]triazol-4-amine has a molecular weight of 331.44 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-1-[(4-fluorophenyl)methyl]triazol-4-amine is sourced from PubChem (CID 118565438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).