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

C19H26F3N3OS — CID 169160944

IUPAC2-[[4-ethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane
SMILESCCc1cc(C(F)(F)F)ncc1SN1CC2(CN(CC3CCOCC3)C2)C1
InChIInChI=1S/C19H26F3N3OS/c1-2-15-7-17(19(20,21)22)23-8-16(15)27-25-12-18(13-25)10-24(11-18)9-14-3-5-26-6-4-14/h7-8,14H,2-6,9-13H2,1H3
InChIKeyIVXOSEHWAVEREP-UHFFFAOYSA-N
MW401.50 g/mol
LogP3.71
Rot. Bonds5

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

2-[[4-ethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane (PubChem CID 169160944) has the molecular formula C19H26F3N3OS and a molecular weight of 401.50 g/mol. Its IUPAC name is 2-[[4-ethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane.

Molecular Properties

Compound Name2-[[4-ethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane
PubChem CID169160944
Molecular FormulaC19H26F3N3OS
Molecular Weight401.50 g/mol
Exact Mass401.17
IUPAC Name2-[[4-ethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane
SMILESCCc1cc(C(F)(F)F)ncc1SN1CC2(CN(CC3CCOCC3)C2)C1
InChIInChI=1S/C19H26F3N3OS/c1-2-15-7-17(19(20,21)22)23-8-16(15)27-25-12-18(13-25)10-24(11-18)9-14-3-5-26-6-4-14/h7-8,14H,2-6,9-13H2,1H3
InChIKeyIVXOSEHWAVEREP-UHFFFAOYSA-N
XLogP3.71
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 53.71
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

6-[7-[[4-Methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-7-azaspiro[3.5]nonan-2-yl]-2-oxa-6-azaspiro[3.3]heptane
CID 169144149
6-[7-[[4-Methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-7-azaspiro[3.5]nonan-2-yl]-2-oxa-6-azaspiro[3.3]heptane
CID 169144217
N-[[3-ethyl-1-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]azetidin-3-yl]methyl]-1-(oxan-4-yl)methanamine
CID 169160856
2-[[6-Methyl-2-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane
CID 169160858
2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-[(1S)-1-(oxan-4-yl)ethyl]-2,6-diazaspiro[3.3]heptane
CID 169160879
2-[[4-Methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane
CID 169160887
2-[[2,4-Dimethyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-[2-(oxan-4-ylmethyl)-2-azaspiro[3.3]heptan-6-yl]-2,6-diazaspiro[3.3]heptane
CID 169160890
2-[[4-Cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane
CID 169160891
2-[[2-Methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-3-ylmethyl)-2,6-diazaspiro[3.3]heptane
CID 169160894
N-[[1-[[4-cyclopropyl-6-(1,1-difluoroethyl)-3-pyridinyl]sulfonyl]-3-ethylazetidin-3-yl]methyl]-1-(oxan-4-yl)methanamine;ethane
CID 169160903
6-(3-Methyloxan-4-yl)-2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane
CID 169160906
6-(Oxan-4-yl)-2-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane
CID 169160908

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane?
The IUPAC name of 2-[[4-ethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane (CID 169160944) is 2-[[4-ethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane.
What is the SMILES notation for 2-[[4-ethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane?
The canonical SMILES for 2-[[4-ethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane is CCc1cc(C(F)(F)F)ncc1SN1CC2(CN(CC3CCOCC3)C2)C1.
What is the InChIKey of 2-[[4-ethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane?
The InChIKey is IVXOSEHWAVEREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N3OS/c1-2-15-7-17(19(20,21)22)23-8-16(15)27-25-12-18(13-25)10-24(11-18)9-14-3-5-26-6-4-14/h7-8,14H,2-6,9-13H2,1H3.
What are the key properties of 2-[[4-ethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane?
2-[[4-ethyl-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 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 169160944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).