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

C17H21ClF3N3OS — CID 169161142

IUPAC2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane
SMILESFC(F)(F)c1cnc(SN2CC3(CN(CC4CCOCC4)C3)C2)c(Cl)c1
InChIInChI=1S/C17H21ClF3N3OS/c18-14-5-13(17(19,20)21)6-22-15(14)26-24-10-16(11-24)8-23(9-16)7-12-1-3-25-4-2-12/h5-6,12H,1-4,7-11H2
InChIKeyJFQVNFLHHRGYAJ-UHFFFAOYSA-N
MW407.89 g/mol
LogP3.81
Rot. Bonds4

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

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane (PubChem CID 169161142) has the molecular formula C17H21ClF3N3OS and a molecular weight of 407.89 g/mol. Its IUPAC name is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane.

Molecular Properties

Compound Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane
PubChem CID169161142
Molecular FormulaC17H21ClF3N3OS
Molecular Weight407.89 g/mol
Exact Mass407.10
IUPAC Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane
SMILESFC(F)(F)c1cnc(SN2CC3(CN(CC4CCOCC4)C3)C2)c(Cl)c1
InChIInChI=1S/C17H21ClF3N3OS/c18-14-5-13(17(19,20)21)6-22-15(14)26-24-10-16(11-24)8-23(9-16)7-12-1-3-25-4-2-12/h5-6,12H,1-4,7-11H2
InChIKeyJFQVNFLHHRGYAJ-UHFFFAOYSA-N
XLogP3.81
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.89
LogP ≤ 53.81
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-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane?
The IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane (CID 169161142) is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane.
What is the SMILES notation for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane?
The canonical SMILES for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane is FC(F)(F)c1cnc(SN2CC3(CN(CC4CCOCC4)C3)C2)c(Cl)c1.
What is the InChIKey of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane?
The InChIKey is JFQVNFLHHRGYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClF3N3OS/c18-14-5-13(17(19,20)21)6-22-15(14)26-24-10-16(11-24)8-23(9-16)7-12-1-3-25-4-2-12/h5-6,12H,1-4,7-11H2.
What are the key properties of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane?
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane has a molecular weight of 407.89 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 169161142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).