7-[[4-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-N-(oxan-4-yl)-7-azaspiro[3.5]nonan-2-amine

C20H28F3N3O3S — CID 169144018

IUPAC7-[[4-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-N-(oxan-4-yl)-7-azaspiro[3.5]nonan-2-amine
SMILESCc1cc(C(F)(F)F)ncc1S(=O)(=O)N1CCC2(CC1)CC(NC1CCOCC1)C2
InChIInChI=1S/C20H28F3N3O3S/c1-14-10-18(20(21,22)23)24-13-17(14)30(27,28)26-6-4-19(5-7-26)11-16(12-19)25-15-2-8-29-9-3-15/h10,13,15-16,25H,2-9,11-12H2,1H3
InChIKeyZMOYVCZTXROYMG-UHFFFAOYSA-N
MW447.52 g/mol
LogP3.11
Rot. Bonds4

About 7-[[4-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-N-(oxan-4-yl)-7-azaspiro[3.5]nonan-2-amine

7-[[4-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-N-(oxan-4-yl)-7-azaspiro[3.5]nonan-2-amine (PubChem CID 169144018) has the molecular formula C20H28F3N3O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is 7-[[4-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-N-(oxan-4-yl)-7-azaspiro[3.5]nonan-2-amine.

Molecular Properties

Compound Name7-[[4-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-N-(oxan-4-yl)-7-azaspiro[3.5]nonan-2-amine
PubChem CID169144018
Molecular FormulaC20H28F3N3O3S
Molecular Weight447.52 g/mol
Exact Mass447.18
IUPAC Name7-[[4-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-N-(oxan-4-yl)-7-azaspiro[3.5]nonan-2-amine
SMILESCc1cc(C(F)(F)F)ncc1S(=O)(=O)N1CCC2(CC1)CC(NC1CCOCC1)C2
InChIInChI=1S/C20H28F3N3O3S/c1-14-10-18(20(21,22)23)24-13-17(14)30(27,28)26-6-4-19(5-7-26)11-16(12-19)25-15-2-8-29-9-3-15/h10,13,15-16,25H,2-9,11-12H2,1H3
InChIKeyZMOYVCZTXROYMG-UHFFFAOYSA-N
XLogP3.11
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-N-(oxan-4-yl)-7-azaspiro[3.5]nonan-2-amine?
The IUPAC name of 7-[[4-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-N-(oxan-4-yl)-7-azaspiro[3.5]nonan-2-amine (CID 169144018) is 7-[[4-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-N-(oxan-4-yl)-7-azaspiro[3.5]nonan-2-amine.
What is the SMILES notation for 7-[[4-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-N-(oxan-4-yl)-7-azaspiro[3.5]nonan-2-amine?
The canonical SMILES for 7-[[4-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-N-(oxan-4-yl)-7-azaspiro[3.5]nonan-2-amine is Cc1cc(C(F)(F)F)ncc1S(=O)(=O)N1CCC2(CC1)CC(NC1CCOCC1)C2.
What is the InChIKey of 7-[[4-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-N-(oxan-4-yl)-7-azaspiro[3.5]nonan-2-amine?
The InChIKey is ZMOYVCZTXROYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N3O3S/c1-14-10-18(20(21,22)23)24-13-17(14)30(27,28)26-6-4-19(5-7-26)11-16(12-19)25-15-2-8-29-9-3-15/h10,13,15-16,25H,2-9,11-12H2,1H3.
What are the key properties of 7-[[4-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-N-(oxan-4-yl)-7-azaspiro[3.5]nonan-2-amine?
7-[[4-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-N-(oxan-4-yl)-7-azaspiro[3.5]nonan-2-amine has a molecular weight of 447.52 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-N-(oxan-4-yl)-7-azaspiro[3.5]nonan-2-amine is sourced from PubChem (CID 169144018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).