3,3-dimethyl-1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidin-4-amine;hydrochloride

C18H24ClF3N4 — CID 120847184

IUPAC3,3-dimethyl-1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidin-4-amine;hydrochloride
SMILESCC1(C)CN(Cc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)CCC1N.Cl
InChIInChI=1S/C18H23F3N4.ClH/c1-17(2)11-25(8-7-15(17)22)10-13-9-23-24-16(13)12-3-5-14(6-4-12)18(19,20)21;/h3-6,9,15H,7-8,10-11,22H2,1-2H3,(H,23,24);1H
InChIKeyNEUJYGMDKOSPBL-UHFFFAOYSA-N
MW388.87 g/mol
LogP4.08
Rot. Bonds3

About 3,3-dimethyl-1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidin-4-amine;hydrochloride

3,3-dimethyl-1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidin-4-amine;hydrochloride (PubChem CID 120847184) has the molecular formula C18H24ClF3N4 and a molecular weight of 388.87 g/mol. Its IUPAC name is 3,3-dimethyl-1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidin-4-amine;hydrochloride.

Molecular Properties

Compound Name3,3-dimethyl-1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidin-4-amine;hydrochloride
PubChem CID120847184
Molecular FormulaC18H24ClF3N4
Molecular Weight388.87 g/mol
Exact Mass388.16
IUPAC Name3,3-dimethyl-1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidin-4-amine;hydrochloride
SMILESCC1(C)CN(Cc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)CCC1N.Cl
InChIInChI=1S/C18H23F3N4.ClH/c1-17(2)11-25(8-7-15(17)22)10-13-9-23-24-16(13)12-3-5-14(6-4-12)18(19,20)21;/h3-6,9,15H,7-8,10-11,22H2,1-2H3,(H,23,24);1H
InChIKeyNEUJYGMDKOSPBL-UHFFFAOYSA-N
XLogP4.08
TPSA57.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.87
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidin-4-amine;hydrochloride?
The IUPAC name of 3,3-dimethyl-1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidin-4-amine;hydrochloride (CID 120847184) is 3,3-dimethyl-1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidin-4-amine;hydrochloride.
What is the SMILES notation for 3,3-dimethyl-1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidin-4-amine;hydrochloride?
The canonical SMILES for 3,3-dimethyl-1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidin-4-amine;hydrochloride is CC1(C)CN(Cc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)CCC1N.Cl.
What is the InChIKey of 3,3-dimethyl-1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidin-4-amine;hydrochloride?
The InChIKey is NEUJYGMDKOSPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4.ClH/c1-17(2)11-25(8-7-15(17)22)10-13-9-23-24-16(13)12-3-5-14(6-4-12)18(19,20)21;/h3-6,9,15H,7-8,10-11,22H2,1-2H3,(H,23,24);1H.
What are the key properties of 3,3-dimethyl-1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidin-4-amine;hydrochloride?
3,3-dimethyl-1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidin-4-amine;hydrochloride has a molecular weight of 388.87 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidin-4-amine;hydrochloride is sourced from PubChem (CID 120847184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).