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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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).