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

C16H23F3N4O2 — CID 91921702

IUPAC1-[4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CC(CO)C2(CCNCC2)C1
InChIInChI=1S/C16H23F3N4O2/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
InChIKeyKGEAQYXCFLQDFN-UHFFFAOYSA-N
MW360.38 g/mol
LogP1.03
Rot. Bonds3

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

1-[4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 91921702) has the molecular formula C16H23F3N4O2 and a molecular weight of 360.38 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.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID91921702
Molecular FormulaC16H23F3N4O2
Molecular Weight360.38 g/mol
Exact Mass360.18
IUPAC Name1-[4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CC(CO)C2(CCNCC2)C1
InChIInChI=1S/C16H23F3N4O2/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
InChIKeyKGEAQYXCFLQDFN-UHFFFAOYSA-N
XLogP1.03
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 51.03
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?
The IUPAC name of 1-[4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 91921702) is 1-[4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.
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?
The canonical SMILES for 1-[4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is Cc1cc(C(F)(F)F)nn1CC(=O)N1CC(CO)C2(CCNCC2)C1.
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?
The InChIKey is KGEAQYXCFLQDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N4O2/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.
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?
1-[4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 360.38 g/mol, XLogP of 1.03, 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 is sourced from PubChem (CID 91921702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).