1-[4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;hydrochloride

C16H24ClF3N4O2 — CID 146074236

IUPAC1-[4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;hydrochloride
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CC(CO)C2(CCNCC2)C1.Cl
InChIInChI=1S/C16H23F3N4O2.ClH/c1-11-6-13(16(17,18)19)21-23(11)8-14(25)22-7-12(9-24)15(10-22)2-4-20-5-3-15;/h6,12,20,24H,2-5,7-10H2,1H3;1H
InChIKeyAPWFZVFJBNXRPN-UHFFFAOYSA-N
MW396.84 g/mol
LogP1.45
Rot. Bonds3

About 1-[4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;hydrochloride

1-[4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;hydrochloride (PubChem CID 146074236) has the molecular formula C16H24ClF3N4O2 and a molecular weight of 396.84 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;hydrochloride
PubChem CID146074236
Molecular FormulaC16H24ClF3N4O2
Molecular Weight396.84 g/mol
Exact Mass396.15
IUPAC Name1-[4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;hydrochloride
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CC(CO)C2(CCNCC2)C1.Cl
InChIInChI=1S/C16H23F3N4O2.ClH/c1-11-6-13(16(17,18)19)21-23(11)8-14(25)22-7-12(9-24)15(10-22)2-4-20-5-3-15;/h6,12,20,24H,2-5,7-10H2,1H3;1H
InChIKeyAPWFZVFJBNXRPN-UHFFFAOYSA-N
XLogP1.45
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.84
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;hydrochloride?
The IUPAC name of 1-[4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;hydrochloride (CID 146074236) is 1-[4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;hydrochloride is Cc1cc(C(F)(F)F)nn1CC(=O)N1CC(CO)C2(CCNCC2)C1.Cl.
What is the InChIKey of 1-[4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;hydrochloride?
The InChIKey is APWFZVFJBNXRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N4O2.ClH/c1-11-6-13(16(17,18)19)21-23(11)8-14(25)22-7-12(9-24)15(10-22)2-4-20-5-3-15;/h6,12,20,24H,2-5,7-10H2,1H3;1H.
What are the key properties of 1-[4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;hydrochloride?
1-[4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;hydrochloride has a molecular weight of 396.84 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 146074236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).