3,5-dimethyl-1-[2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-ol

C28H38F3N5O3S — CID 170953758

About 3,5-dimethyl-1-[2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-ol

3,5-dimethyl-1-[2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-ol (PubChem CID 170953758) has the molecular formula C28H38F3N5O3S and a molecular weight of 581.71 g/mol. Its IUPAC name is 3,5-dimethyl-1-[2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-ol.

Molecular Properties

• Compound Name: 3,5-dimethyl-1-[2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-ol
• PubChem CID: 170953758
• Molecular Formula: C28H38F3N5O3S
• Molecular Weight: 581.71 g/mol
• Exact Mass: 581.26
• IUPAC Name: 3,5-dimethyl-1-[2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-ol
• SMILES: Cc1cc(S(=O)(=O)C2CC3(CCN(C)CC3)C2)ccc1Nc1ncc(C(F)(F)F)c(N2CC(C)CC(C)(O)C2)n1
• InChI: InChI=1S/C28H38F3N5O3S/c1-18-12-26(3,37)17-36(16-18)24-22(28(29,30)31)15-32-25(34-24)33-23-6-5-20(11-19(23)2)40(38,39)21-13-27(14-21)7-9-35(4)10-8-27/h5-6,11,15,18,21,37H,7-10,12-14,16-17H2,1-4H3,(H,32,33,34)
• InChIKey: KSVSSRJZJICCRU-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 98.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.71
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-[2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-ol?

The IUPAC name of 3,5-dimethyl-1-[2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-ol (CID 170953758) is 3,5-dimethyl-1-[2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-ol.

What is the SMILES notation for 3,5-dimethyl-1-[2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-ol?

The canonical SMILES for 3,5-dimethyl-1-[2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-ol is Cc1cc(S(=O)(=O)C2CC3(CCN(C)CC3)C2)ccc1Nc1ncc(C(F)(F)F)c(N2CC(C)CC(C)(O)C2)n1.

What is the InChIKey of 3,5-dimethyl-1-[2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-ol?

The InChIKey is KSVSSRJZJICCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F3N5O3S/c1-18-12-26(3,37)17-36(16-18)24-22(28(29,30)31)15-32-25(34-24)33-23-6-5-20(11-19(23)2)40(38,39)21-13-27(14-21)7-9-35(4)10-8-27/h5-6,11,15,18,21,37H,7-10,12-14,16-17H2,1-4H3,(H,32,33,34).

What are the key properties of 3,5-dimethyl-1-[2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-ol?

3,5-dimethyl-1-[2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-ol has a molecular weight of 581.71 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethyl-1-[2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-ol is sourced from PubChem (CID 170953758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).