2-[[4-ethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(2-oxaspiro[3.3]heptan-6-yl)-2,6-diazaspiro[3.3]heptane

C19H24F3N3OS — CID 169160945

IUPAC2-[[4-ethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(2-oxaspiro[3.3]heptan-6-yl)-2,6-diazaspiro[3.3]heptane
SMILESCCc1cc(C(F)(F)F)ncc1SN1CC2(C1)CN(C1CC3(COC3)C1)C2
InChIInChI=1S/C19H24F3N3OS/c1-2-13-3-16(19(20,21)22)23-6-15(13)27-25-9-18(10-25)7-24(8-18)14-4-17(5-14)11-26-12-17/h3,6,14H,2,4-5,7-12H2,1H3
InChIKeyRWXBNTMXEMTFSC-UHFFFAOYSA-N
MW399.48 g/mol
LogP3.47
Rot. Bonds4

About 2-[[4-ethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(2-oxaspiro[3.3]heptan-6-yl)-2,6-diazaspiro[3.3]heptane

2-[[4-ethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(2-oxaspiro[3.3]heptan-6-yl)-2,6-diazaspiro[3.3]heptane (PubChem CID 169160945) has the molecular formula C19H24F3N3OS and a molecular weight of 399.48 g/mol. Its IUPAC name is 2-[[4-ethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(2-oxaspiro[3.3]heptan-6-yl)-2,6-diazaspiro[3.3]heptane.

Molecular Properties

Compound Name2-[[4-ethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(2-oxaspiro[3.3]heptan-6-yl)-2,6-diazaspiro[3.3]heptane
PubChem CID169160945
Molecular FormulaC19H24F3N3OS
Molecular Weight399.48 g/mol
Exact Mass399.16
IUPAC Name2-[[4-ethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(2-oxaspiro[3.3]heptan-6-yl)-2,6-diazaspiro[3.3]heptane
SMILESCCc1cc(C(F)(F)F)ncc1SN1CC2(C1)CN(C1CC3(COC3)C1)C2
InChIInChI=1S/C19H24F3N3OS/c1-2-13-3-16(19(20,21)22)23-6-15(13)27-25-9-18(10-25)7-24(8-18)14-4-17(5-14)11-26-12-17/h3,6,14H,2,4-5,7-12H2,1H3
InChIKeyRWXBNTMXEMTFSC-UHFFFAOYSA-N
XLogP3.47
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 53.47
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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Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(2-oxaspiro[3.3]heptan-6-yl)-2,6-diazaspiro[3.3]heptane?
The IUPAC name of 2-[[4-ethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(2-oxaspiro[3.3]heptan-6-yl)-2,6-diazaspiro[3.3]heptane (CID 169160945) is 2-[[4-ethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(2-oxaspiro[3.3]heptan-6-yl)-2,6-diazaspiro[3.3]heptane.
What is the SMILES notation for 2-[[4-ethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(2-oxaspiro[3.3]heptan-6-yl)-2,6-diazaspiro[3.3]heptane?
The canonical SMILES for 2-[[4-ethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(2-oxaspiro[3.3]heptan-6-yl)-2,6-diazaspiro[3.3]heptane is CCc1cc(C(F)(F)F)ncc1SN1CC2(C1)CN(C1CC3(COC3)C1)C2.
What is the InChIKey of 2-[[4-ethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(2-oxaspiro[3.3]heptan-6-yl)-2,6-diazaspiro[3.3]heptane?
The InChIKey is RWXBNTMXEMTFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N3OS/c1-2-13-3-16(19(20,21)22)23-6-15(13)27-25-9-18(10-25)7-24(8-18)14-4-17(5-14)11-26-12-17/h3,6,14H,2,4-5,7-12H2,1H3.
What are the key properties of 2-[[4-ethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(2-oxaspiro[3.3]heptan-6-yl)-2,6-diazaspiro[3.3]heptane?
2-[[4-ethyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(2-oxaspiro[3.3]heptan-6-yl)-2,6-diazaspiro[3.3]heptane has a molecular weight of 399.48 g/mol, XLogP of 3.47, 4 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-(2-oxaspiro[3.3]heptan-6-yl)-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 169160945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).