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

C19H26F3N3OS — CID 170143609

IUPAC2-[[2,4-dimethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane
SMILESCc1cc(C(F)(F)F)nc(C)c1SN1CC2(CN(CC3CCOCC3)C2)C1
InChIInChI=1S/C19H26F3N3OS/c1-13-7-16(19(20,21)22)23-14(2)17(13)27-25-11-18(12-25)9-24(10-18)8-15-3-5-26-6-4-15/h7,15H,3-6,8-12H2,1-2H3
InChIKeyJHCWTBBYEBZMEJ-UHFFFAOYSA-N
MW401.50 g/mol
LogP3.77
Rot. Bonds4

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

2-[[2,4-dimethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane (PubChem CID 170143609) has the molecular formula C19H26F3N3OS and a molecular weight of 401.50 g/mol. Its IUPAC name is 2-[[2,4-dimethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane.

Molecular Properties

Compound Name2-[[2,4-dimethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane
PubChem CID170143609
Molecular FormulaC19H26F3N3OS
Molecular Weight401.50 g/mol
Exact Mass401.17
IUPAC Name2-[[2,4-dimethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane
SMILESCc1cc(C(F)(F)F)nc(C)c1SN1CC2(CN(CC3CCOCC3)C2)C1
InChIInChI=1S/C19H26F3N3OS/c1-13-7-16(19(20,21)22)23-14(2)17(13)27-25-11-18(12-25)9-24(10-18)8-15-3-5-26-6-4-15/h7,15H,3-6,8-12H2,1-2H3
InChIKeyJHCWTBBYEBZMEJ-UHFFFAOYSA-N
XLogP3.77
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 53.77
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-yl)-2,6-diazaspiro[3.3]heptane
CID 170143577
2-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane
CID 169160962
2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(2-oxaspiro[3.3]heptan-6-ylmethyl)-2,6-diazaspiro[3.3]heptane
CID 169161083
4,4-dimethyl-2-(oxan-4-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline
CID 162731151
2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfanyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
CID 170143982
3-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943687
2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
CID 169161169
6-[(3-ethyl-4-pyridinyl)methyl]-2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane
CID 176919848
1-(oxan-4-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 166528462
CID 176919838
CID 176919838
2-chloro-N-methyl-N-(oxan-4-ylmethyl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 114562632
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
CID 169160933

Frequently Asked Questions

What is the IUPAC name of 2-[[2,4-dimethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane?
The IUPAC name of 2-[[2,4-dimethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane (CID 170143609) is 2-[[2,4-dimethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane.
What is the SMILES notation for 2-[[2,4-dimethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane?
The canonical SMILES for 2-[[2,4-dimethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane is Cc1cc(C(F)(F)F)nc(C)c1SN1CC2(CN(CC3CCOCC3)C2)C1.
What is the InChIKey of 2-[[2,4-dimethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane?
The InChIKey is JHCWTBBYEBZMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N3OS/c1-13-7-16(19(20,21)22)23-14(2)17(13)27-25-11-18(12-25)9-24(10-18)8-15-3-5-26-6-4-15/h7,15H,3-6,8-12H2,1-2H3.
What are the key properties of 2-[[2,4-dimethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane?
2-[[2,4-dimethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane has a molecular weight of 401.50 g/mol, XLogP of 3.77, 4 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-ylmethyl)-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 170143609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).