3-[2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1-(trifluoromethyl)cyclohexan-1-ol

C30H38F6N4OS — CID 170951810

About 3-[2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1-(trifluoromethyl)cyclohexan-1-ol

3-[2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1-(trifluoromethyl)cyclohexan-1-ol (PubChem CID 170951810) has the molecular formula C30H38F6N4OS and a molecular weight of 616.72 g/mol. Its IUPAC name is 3-[2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1-(trifluoromethyl)cyclohexan-1-ol.

Molecular Properties

• Compound Name: 3-[2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1-(trifluoromethyl)cyclohexan-1-ol
• PubChem CID: 170951810
• Molecular Formula: C30H38F6N4OS
• Molecular Weight: 616.72 g/mol
• Exact Mass: 616.27
• IUPAC Name: 3-[2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1-(trifluoromethyl)cyclohexan-1-ol
• SMILES: Cc1cc(SC2CC3(CCN(C(C)C)CC3)C2)ccc1Nc1ncc(C(F)(F)F)c(C2CCCC(O)(C(F)(F)F)C2)n1
• InChI: InChI=1S/C30H38F6N4OS/c1-18(2)40-11-9-27(10-12-40)15-22(16-27)42-21-6-7-24(19(3)13-21)38-26-37-17-23(29(31,32)33)25(39-26)20-5-4-8-28(41,14-20)30(34,35)36/h6-7,13,17-18,20,22,41H,4-5,8-12,14-16H2,1-3H3,(H,37,38,39)
• InChIKey: MGYZXCKARGDDMR-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 61.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.72
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1-(trifluoromethyl)cyclohexan-1-ol?

The IUPAC name of 3-[2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1-(trifluoromethyl)cyclohexan-1-ol (CID 170951810) is 3-[2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1-(trifluoromethyl)cyclohexan-1-ol.

What is the SMILES notation for 3-[2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1-(trifluoromethyl)cyclohexan-1-ol?

The canonical SMILES for 3-[2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1-(trifluoromethyl)cyclohexan-1-ol is Cc1cc(SC2CC3(CCN(C(C)C)CC3)C2)ccc1Nc1ncc(C(F)(F)F)c(C2CCCC(O)(C(F)(F)F)C2)n1.

What is the InChIKey of 3-[2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1-(trifluoromethyl)cyclohexan-1-ol?

The InChIKey is MGYZXCKARGDDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F6N4OS/c1-18(2)40-11-9-27(10-12-40)15-22(16-27)42-21-6-7-24(19(3)13-21)38-26-37-17-23(29(31,32)33)25(39-26)20-5-4-8-28(41,14-20)30(34,35)36/h6-7,13,17-18,20,22,41H,4-5,8-12,14-16H2,1-3H3,(H,37,38,39).

What are the key properties of 3-[2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1-(trifluoromethyl)cyclohexan-1-ol?

3-[2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1-(trifluoromethyl)cyclohexan-1-ol has a molecular weight of 616.72 g/mol, XLogP of 8.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1-(trifluoromethyl)cyclohexan-1-ol is sourced from PubChem (CID 170951810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).