6-[4-[(2-methylpropan-2-yl)oxy]butyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanyl-2,6-diazaspiro[3.3]heptane

C18H29F3N4OS — CID 169160889

IUPAC6-[4-[(2-methylpropan-2-yl)oxy]butyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanyl-2,6-diazaspiro[3.3]heptane
SMILESCn1nc(C(F)(F)F)cc1SN1CC2(CN(CCCCOC(C)(C)C)C2)C1
InChIInChI=1S/C18H29F3N4OS/c1-16(2,3)26-8-6-5-7-24-10-17(11-24)12-25(13-17)27-15-9-14(18(19,20)21)22-23(15)4/h9H,5-8,10-13H2,1-4H3
InChIKeyRTRHOIAHMZCSAP-UHFFFAOYSA-N
MW406.52 g/mol
LogP3.66
Rot. Bonds7

About 6-[4-[(2-methylpropan-2-yl)oxy]butyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanyl-2,6-diazaspiro[3.3]heptane

6-[4-[(2-methylpropan-2-yl)oxy]butyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanyl-2,6-diazaspiro[3.3]heptane (PubChem CID 169160889) has the molecular formula C18H29F3N4OS and a molecular weight of 406.52 g/mol. Its IUPAC name is 6-[4-[(2-methylpropan-2-yl)oxy]butyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanyl-2,6-diazaspiro[3.3]heptane.

Molecular Properties

Compound Name6-[4-[(2-methylpropan-2-yl)oxy]butyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanyl-2,6-diazaspiro[3.3]heptane
PubChem CID169160889
Molecular FormulaC18H29F3N4OS
Molecular Weight406.52 g/mol
Exact Mass406.20
IUPAC Name6-[4-[(2-methylpropan-2-yl)oxy]butyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanyl-2,6-diazaspiro[3.3]heptane
SMILESCn1nc(C(F)(F)F)cc1SN1CC2(CN(CCCCOC(C)(C)C)C2)C1
InChIInChI=1S/C18H29F3N4OS/c1-16(2,3)26-8-6-5-7-24-10-17(11-24)12-25(13-17)27-15-9-14(18(19,20)21)22-23(15)4/h9H,5-8,10-13H2,1-4H3
InChIKeyRTRHOIAHMZCSAP-UHFFFAOYSA-N
XLogP3.66
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2-methylpropan-2-yl)oxy]butyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanyl-2,6-diazaspiro[3.3]heptane?
The IUPAC name of 6-[4-[(2-methylpropan-2-yl)oxy]butyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanyl-2,6-diazaspiro[3.3]heptane (CID 169160889) is 6-[4-[(2-methylpropan-2-yl)oxy]butyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanyl-2,6-diazaspiro[3.3]heptane.
What is the SMILES notation for 6-[4-[(2-methylpropan-2-yl)oxy]butyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanyl-2,6-diazaspiro[3.3]heptane?
The canonical SMILES for 6-[4-[(2-methylpropan-2-yl)oxy]butyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanyl-2,6-diazaspiro[3.3]heptane is Cn1nc(C(F)(F)F)cc1SN1CC2(CN(CCCCOC(C)(C)C)C2)C1.
What is the InChIKey of 6-[4-[(2-methylpropan-2-yl)oxy]butyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanyl-2,6-diazaspiro[3.3]heptane?
The InChIKey is RTRHOIAHMZCSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F3N4OS/c1-16(2,3)26-8-6-5-7-24-10-17(11-24)12-25(13-17)27-15-9-14(18(19,20)21)22-23(15)4/h9H,5-8,10-13H2,1-4H3.
What are the key properties of 6-[4-[(2-methylpropan-2-yl)oxy]butyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanyl-2,6-diazaspiro[3.3]heptane?
6-[4-[(2-methylpropan-2-yl)oxy]butyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanyl-2,6-diazaspiro[3.3]heptane has a molecular weight of 406.52 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2-methylpropan-2-yl)oxy]butyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanyl-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 169160889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).