6-[1-(2-methyloxolan-2-yl)ethyl]-2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane

C19H26F3N3OS — CID 169160850

IUPAC6-[1-(2-methyloxolan-2-yl)ethyl]-2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane
SMILESCc1nc(C(F)(F)F)ccc1SN1CC2(C1)CN(C(C)C1(C)CCCO1)C2
InChIInChI=1S/C19H26F3N3OS/c1-13-15(5-6-16(23-13)19(20,21)22)27-25-11-18(12-25)9-24(10-18)14(2)17(3)7-4-8-26-17/h5-6,14H,4,7-12H2,1-3H3
InChIKeySEWPEMOYAMPKOQ-UHFFFAOYSA-N
MW401.50 g/mol
LogP3.99
Rot. Bonds4

About 6-[1-(2-methyloxolan-2-yl)ethyl]-2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane

6-[1-(2-methyloxolan-2-yl)ethyl]-2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane (PubChem CID 169160850) has the molecular formula C19H26F3N3OS and a molecular weight of 401.50 g/mol. Its IUPAC name is 6-[1-(2-methyloxolan-2-yl)ethyl]-2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane.

Molecular Properties

Compound Name6-[1-(2-methyloxolan-2-yl)ethyl]-2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane
PubChem CID169160850
Molecular FormulaC19H26F3N3OS
Molecular Weight401.50 g/mol
Exact Mass401.17
IUPAC Name6-[1-(2-methyloxolan-2-yl)ethyl]-2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane
SMILESCc1nc(C(F)(F)F)ccc1SN1CC2(C1)CN(C(C)C1(C)CCCO1)C2
InChIInChI=1S/C19H26F3N3OS/c1-13-15(5-6-16(23-13)19(20,21)22)27-25-11-18(12-25)9-24(10-18)14(2)17(3)7-4-8-26-17/h5-6,14H,4,7-12H2,1-3H3
InChIKeySEWPEMOYAMPKOQ-UHFFFAOYSA-N
XLogP3.99
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 53.99
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 6-[1-(2-methyloxolan-2-yl)ethyl]-2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane?
The IUPAC name of 6-[1-(2-methyloxolan-2-yl)ethyl]-2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane (CID 169160850) is 6-[1-(2-methyloxolan-2-yl)ethyl]-2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane.
What is the SMILES notation for 6-[1-(2-methyloxolan-2-yl)ethyl]-2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane?
The canonical SMILES for 6-[1-(2-methyloxolan-2-yl)ethyl]-2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane is Cc1nc(C(F)(F)F)ccc1SN1CC2(C1)CN(C(C)C1(C)CCCO1)C2.
What is the InChIKey of 6-[1-(2-methyloxolan-2-yl)ethyl]-2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane?
The InChIKey is SEWPEMOYAMPKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N3OS/c1-13-15(5-6-16(23-13)19(20,21)22)27-25-11-18(12-25)9-24(10-18)14(2)17(3)7-4-8-26-17/h5-6,14H,4,7-12H2,1-3H3.
What are the key properties of 6-[1-(2-methyloxolan-2-yl)ethyl]-2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane?
6-[1-(2-methyloxolan-2-yl)ethyl]-2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane has a molecular weight of 401.50 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2-methyloxolan-2-yl)ethyl]-2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 169160850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).