2-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane

C17H22F3N3OS — CID 169161221

IUPAC2-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
SMILESCc1cc(C(F)(F)F)cnc1SN1CC2(C1)CN(C1CCOCC1)C2
InChIInChI=1S/C17H22F3N3OS/c1-12-6-13(17(18,19)20)7-21-15(12)25-23-10-16(11-23)8-22(9-16)14-2-4-24-5-3-14/h6-7,14H,2-5,8-11H2,1H3
InChIKeyPULJVTNTQIBSSO-UHFFFAOYSA-N
MW373.44 g/mol
LogP3.21
Rot. Bonds3

About 2-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane

2-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane (PubChem CID 169161221) has the molecular formula C17H22F3N3OS and a molecular weight of 373.44 g/mol. Its IUPAC name is 2-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane.

Molecular Properties

Compound Name2-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
PubChem CID169161221
Molecular FormulaC17H22F3N3OS
Molecular Weight373.44 g/mol
Exact Mass373.14
IUPAC Name2-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
SMILESCc1cc(C(F)(F)F)cnc1SN1CC2(C1)CN(C1CCOCC1)C2
InChIInChI=1S/C17H22F3N3OS/c1-12-6-13(17(18,19)20)7-21-15(12)25-23-10-16(11-23)8-22(9-16)14-2-4-24-5-3-14/h6-7,14H,2-5,8-11H2,1H3
InChIKeyPULJVTNTQIBSSO-UHFFFAOYSA-N
XLogP3.21
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 53.21
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-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane?
The IUPAC name of 2-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane (CID 169161221) is 2-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane.
What is the SMILES notation for 2-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane?
The canonical SMILES for 2-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane is Cc1cc(C(F)(F)F)cnc1SN1CC2(C1)CN(C1CCOCC1)C2.
What is the InChIKey of 2-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane?
The InChIKey is PULJVTNTQIBSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3OS/c1-12-6-13(17(18,19)20)7-21-15(12)25-23-10-16(11-23)8-22(9-16)14-2-4-24-5-3-14/h6-7,14H,2-5,8-11H2,1H3.
What are the key properties of 2-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane?
2-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane has a molecular weight of 373.44 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 169161221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).