2-[[2,4-dimethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane

C18H24F3N3OS — CID 170143577

IUPAC2-[[2,4-dimethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
SMILESCc1cc(C(F)(F)F)nc(C)c1SN1CC2(C1)CN(C1CCOCC1)C2
InChIInChI=1S/C18H24F3N3OS/c1-12-7-15(18(19,20)21)22-13(2)16(12)26-24-10-17(11-24)8-23(9-17)14-3-5-25-6-4-14/h7,14H,3-6,8-11H2,1-2H3
InChIKeyFVCKXPGODQUIAV-UHFFFAOYSA-N
MW387.47 g/mol
LogP3.52
Rot. Bonds3

About 2-[[2,4-dimethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane

2-[[2,4-dimethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane (PubChem CID 170143577) has the molecular formula C18H24F3N3OS and a molecular weight of 387.47 g/mol. Its IUPAC name is 2-[[2,4-dimethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane.

Molecular Properties

Compound Name2-[[2,4-dimethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
PubChem CID170143577
Molecular FormulaC18H24F3N3OS
Molecular Weight387.47 g/mol
Exact Mass387.16
IUPAC Name2-[[2,4-dimethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
SMILESCc1cc(C(F)(F)F)nc(C)c1SN1CC2(C1)CN(C1CCOCC1)C2
InChIInChI=1S/C18H24F3N3OS/c1-12-7-15(18(19,20)21)22-13(2)16(12)26-24-10-17(11-24)8-23(9-17)14-3-5-25-6-4-14/h7,14H,3-6,8-11H2,1-2H3
InChIKeyFVCKXPGODQUIAV-UHFFFAOYSA-N
XLogP3.52
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2,4-dimethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane
CID 170143609
2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfanyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
CID 170143982
2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
CID 169161169
2-[(2-methyl-3-pyridinyl)sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
CID 170143977
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
CID 169160933
2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfinyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
CID 170143206
2-[[4-ethyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
CID 170143753
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-(oxan-4-yl)-2-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane
CID 169160908
2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-[(1S)-1-(oxan-4-yl)ethyl]-2,6-diazaspiro[3.3]heptane
CID 169160879
(2S)-2-methyl-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-4-(oxan-4-yl)piperazine-1-carboxamide
CID 167773719
tert-butyl 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate
CID 169160869

Frequently Asked Questions

What is the IUPAC name of 2-[[2,4-dimethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane?
The IUPAC name of 2-[[2,4-dimethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane (CID 170143577) is 2-[[2,4-dimethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane.
What is the SMILES notation for 2-[[2,4-dimethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane?
The canonical SMILES for 2-[[2,4-dimethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane is Cc1cc(C(F)(F)F)nc(C)c1SN1CC2(C1)CN(C1CCOCC1)C2.
What is the InChIKey of 2-[[2,4-dimethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane?
The InChIKey is FVCKXPGODQUIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3OS/c1-12-7-15(18(19,20)21)22-13(2)16(12)26-24-10-17(11-24)8-23(9-17)14-3-5-25-6-4-14/h7,14H,3-6,8-11H2,1-2H3.
What are the key properties of 2-[[2,4-dimethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane?
2-[[2,4-dimethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane has a molecular weight of 387.47 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,4-dimethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 170143577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).