N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1-[(4-fluorophenyl)methyl]triazol-4-amine;hydrochloride

C16H21ClF3N5 — CID 76684207

IUPACN-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1-[(4-fluorophenyl)methyl]triazol-4-amine;hydrochloride
SMILESCl.Fc1ccc(Cn2cc(NCCN3CCC(F)(F)CC3)nn2)cc1
InChIInChI=1S/C16H20F3N5.ClH/c17-14-3-1-13(2-4-14)11-24-12-15(21-22-24)20-7-10-23-8-5-16(18,19)6-9-23;/h1-4,12,20H,5-11H2;1H
InChIKeyAFEVJWXKXXANOF-UHFFFAOYSA-N
MW375.83 g/mol
LogP3.03
Rot. Bonds6

About N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1-[(4-fluorophenyl)methyl]triazol-4-amine;hydrochloride

N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1-[(4-fluorophenyl)methyl]triazol-4-amine;hydrochloride (PubChem CID 76684207) has the molecular formula C16H21ClF3N5 and a molecular weight of 375.83 g/mol. Its IUPAC name is N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1-[(4-fluorophenyl)methyl]triazol-4-amine;hydrochloride.

Molecular Properties

Compound NameN-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1-[(4-fluorophenyl)methyl]triazol-4-amine;hydrochloride
PubChem CID76684207
Molecular FormulaC16H21ClF3N5
Molecular Weight375.83 g/mol
Exact Mass375.14
IUPAC NameN-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1-[(4-fluorophenyl)methyl]triazol-4-amine;hydrochloride
SMILESCl.Fc1ccc(Cn2cc(NCCN3CCC(F)(F)CC3)nn2)cc1
InChIInChI=1S/C16H20F3N5.ClH/c17-14-3-1-13(2-4-14)11-24-12-15(21-22-24)20-7-10-23-8-5-16(18,19)6-9-23;/h1-4,12,20H,5-11H2;1H
InChIKeyAFEVJWXKXXANOF-UHFFFAOYSA-N
XLogP3.03
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.83
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1-[(4-fluorophenyl)methyl]triazol-4-amine;hydrochloride?
The IUPAC name of N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1-[(4-fluorophenyl)methyl]triazol-4-amine;hydrochloride (CID 76684207) is N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1-[(4-fluorophenyl)methyl]triazol-4-amine;hydrochloride.
What is the SMILES notation for N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1-[(4-fluorophenyl)methyl]triazol-4-amine;hydrochloride?
The canonical SMILES for N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1-[(4-fluorophenyl)methyl]triazol-4-amine;hydrochloride is Cl.Fc1ccc(Cn2cc(NCCN3CCC(F)(F)CC3)nn2)cc1.
What is the InChIKey of N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1-[(4-fluorophenyl)methyl]triazol-4-amine;hydrochloride?
The InChIKey is AFEVJWXKXXANOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5.ClH/c17-14-3-1-13(2-4-14)11-24-12-15(21-22-24)20-7-10-23-8-5-16(18,19)6-9-23;/h1-4,12,20H,5-11H2;1H.
What are the key properties of N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1-[(4-fluorophenyl)methyl]triazol-4-amine;hydrochloride?
N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1-[(4-fluorophenyl)methyl]triazol-4-amine;hydrochloride has a molecular weight of 375.83 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1-[(4-fluorophenyl)methyl]triazol-4-amine;hydrochloride is sourced from PubChem (CID 76684207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).