[6-[(4-methylsulfinylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-azaspiro[3.3]heptan-2-yl]methanone

C27H30F3N3O2S — CID 166084058

IUPAC[6-[(4-methylsulfinylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESCS(=O)c1ccc(CC2CC3(C2)CN(C(=O)N2CC4(CC(c5ccc(C(F)(F)F)nc5)C4)C2)C3)cc1
InChIInChI=1S/C27H30F3N3O2S/c1-36(35)22-5-2-18(3-6-22)8-19-9-25(10-19)14-32(15-25)24(34)33-16-26(17-33)11-21(12-26)20-4-7-23(31-13-20)27(28,29)30/h2-7,13,19,21H,8-12,14-17H2,1H3
InChIKeyJQRUKVRSJCPEMD-UHFFFAOYSA-N
MW517.62 g/mol
LogP5.09
Rot. Bonds4

About [6-[(4-methylsulfinylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-azaspiro[3.3]heptan-2-yl]methanone

[6-[(4-methylsulfinylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 166084058) has the molecular formula C27H30F3N3O2S and a molecular weight of 517.62 g/mol. Its IUPAC name is [6-[(4-methylsulfinylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name[6-[(4-methylsulfinylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID166084058
Molecular FormulaC27H30F3N3O2S
Molecular Weight517.62 g/mol
Exact Mass517.20
IUPAC Name[6-[(4-methylsulfinylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESCS(=O)c1ccc(CC2CC3(C2)CN(C(=O)N2CC4(CC(c5ccc(C(F)(F)F)nc5)C4)C2)C3)cc1
InChIInChI=1S/C27H30F3N3O2S/c1-36(35)22-5-2-18(3-6-22)8-19-9-25(10-19)14-32(15-25)24(34)33-16-26(17-33)11-21(12-26)20-4-7-23(31-13-20)27(28,29)30/h2-7,13,19,21H,8-12,14-17H2,1H3
InChIKeyJQRUKVRSJCPEMD-UHFFFAOYSA-N
XLogP5.09
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.62
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [6-[(4-methylsulfinylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-azaspiro[3.3]heptan-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[(4-methylsulfinylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of [6-[(4-methylsulfinylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 166084058) is [6-[(4-methylsulfinylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-azaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for [6-[(4-methylsulfinylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for [6-[(4-methylsulfinylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-azaspiro[3.3]heptan-2-yl]methanone is CS(=O)c1ccc(CC2CC3(C2)CN(C(=O)N2CC4(CC(c5ccc(C(F)(F)F)nc5)C4)C2)C3)cc1.
What is the InChIKey of [6-[(4-methylsulfinylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is JQRUKVRSJCPEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3O2S/c1-36(35)22-5-2-18(3-6-22)8-19-9-25(10-19)14-32(15-25)24(34)33-16-26(17-33)11-21(12-26)20-4-7-23(31-13-20)27(28,29)30/h2-7,13,19,21H,8-12,14-17H2,1H3.
What are the key properties of [6-[(4-methylsulfinylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
[6-[(4-methylsulfinylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 517.62 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-methylsulfinylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 166084058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).