8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanyl-N-(2-oxaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine

C19H27F3N4O2S — CID 169144072

IUPAC8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanyl-N-(2-oxaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine
SMILESCn1nc(C(F)(F)F)cc1SN1CCC2(CC1)CC(NC1CC3(COC3)C1)CO2
InChIInChI=1S/C19H27F3N4O2S/c1-25-16(6-15(24-25)19(20,21)22)29-26-4-2-18(3-5-26)9-14(10-28-18)23-13-7-17(8-13)11-27-12-17/h6,13-14,23H,2-5,7-12H2,1H3
InChIKeyQJAKTWMUGUIIHE-UHFFFAOYSA-N
MW432.51 g/mol
LogP2.84
Rot. Bonds4

About 8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanyl-N-(2-oxaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine

8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanyl-N-(2-oxaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine (PubChem CID 169144072) has the molecular formula C19H27F3N4O2S and a molecular weight of 432.51 g/mol. Its IUPAC name is 8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanyl-N-(2-oxaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine.

Molecular Properties

Compound Name8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanyl-N-(2-oxaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine
PubChem CID169144072
Molecular FormulaC19H27F3N4O2S
Molecular Weight432.51 g/mol
Exact Mass432.18
IUPAC Name8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanyl-N-(2-oxaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine
SMILESCn1nc(C(F)(F)F)cc1SN1CCC2(CC1)CC(NC1CC3(COC3)C1)CO2
InChIInChI=1S/C19H27F3N4O2S/c1-25-16(6-15(24-25)19(20,21)22)29-26-4-2-18(3-5-26)9-14(10-28-18)23-13-7-17(8-13)11-27-12-17/h6,13-14,23H,2-5,7-12H2,1H3
InChIKeyQJAKTWMUGUIIHE-UHFFFAOYSA-N
XLogP2.84
TPSA51.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanyl-N-(2-oxaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine with MolForge

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Related Compounds

6-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanyl-2-azaspiro[3.3]heptan-6-yl]-1-oxa-6-azaspiro[3.3]heptane
CID 170738185
6-[8-[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfanyl-8-azaspiro[4.5]decan-3-yl]-2-oxa-6-azaspiro[3.3]heptane
CID 170121314
4-[8-(2,5-dimethylpyrazol-3-yl)sulfanyl-8-azaspiro[4.5]decan-3-yl]morpholine
CID 170119577
8-(2-chloro-4-methylphenyl)sulfanyl-N-(oxan-4-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 170120146
2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfanyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
CID 170143982
8-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-[3-(ethoxymethyl)pyrrolidin-1-yl]-1-oxa-8-azaspiro[4.5]decane
CID 170120413
4-[(6R)-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2-azaspiro[3.4]octan-6-yl]morpholine
CID 174173595
4-[(6S)-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2-azaspiro[3.4]octan-6-yl]morpholine
CID 174173548
8-[(4,6-dimethyl-3-pyridinyl)sulfanyl]-3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-1-oxa-8-azaspiro[4.5]decane
CID 170119738
8-(2,6-difluoro-4-methylphenyl)sulfanyl-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane
CID 170119547
4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropan-2-yl]-N-(1,2-oxazol-3-yl)piperidine-1-carboxamide
CID 145127488
N-cyclopropyl-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19477474

Frequently Asked Questions

What is the IUPAC name of 8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanyl-N-(2-oxaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine?
The IUPAC name of 8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanyl-N-(2-oxaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine (CID 169144072) is 8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanyl-N-(2-oxaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine.
What is the SMILES notation for 8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanyl-N-(2-oxaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine?
The canonical SMILES for 8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanyl-N-(2-oxaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine is Cn1nc(C(F)(F)F)cc1SN1CCC2(CC1)CC(NC1CC3(COC3)C1)CO2.
What is the InChIKey of 8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanyl-N-(2-oxaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine?
The InChIKey is QJAKTWMUGUIIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N4O2S/c1-25-16(6-15(24-25)19(20,21)22)29-26-4-2-18(3-5-26)9-14(10-28-18)23-13-7-17(8-13)11-27-12-17/h6,13-14,23H,2-5,7-12H2,1H3.
What are the key properties of 8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanyl-N-(2-oxaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine?
8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanyl-N-(2-oxaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine has a molecular weight of 432.51 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanyl-N-(2-oxaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine is sourced from PubChem (CID 169144072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).