1-[2-[4-[(7-ethyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]-2-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-propan-2-ylpiperidin-4-ol

C30H42F3N5O3S — CID 170951827

About 1-[2-[4-[(7-ethyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]-2-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-propan-2-ylpiperidin-4-ol

1-[2-[4-[(7-ethyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]-2-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-propan-2-ylpiperidin-4-ol (PubChem CID 170951827) has the molecular formula C30H42F3N5O3S and a molecular weight of 609.76 g/mol. Its IUPAC name is 1-[2-[4-[(7-ethyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]-2-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-propan-2-ylpiperidin-4-ol.

Molecular Properties

• Compound Name: 1-[2-[4-[(7-ethyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]-2-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-propan-2-ylpiperidin-4-ol
• PubChem CID: 170951827
• Molecular Formula: C30H42F3N5O3S
• Molecular Weight: 609.76 g/mol
• Exact Mass: 609.30
• IUPAC Name: 1-[2-[4-[(7-ethyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]-2-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-propan-2-ylpiperidin-4-ol
• SMILES: CCN1CCC2(CC1)CC(S(=O)(=O)c1ccc(Nc3ncc(C(F)(F)F)c(N4CCC(O)(C(C)C)CC4)n3)c(C)c1)C2
• InChI: InChI=1S/C30H42F3N5O3S/c1-5-37-12-8-28(9-13-37)17-23(18-28)42(40,41)22-6-7-25(21(4)16-22)35-27-34-19-24(30(31,32)33)26(36-27)38-14-10-29(39,11-15-38)20(2)3/h6-7,16,19-20,23,39H,5,8-15,17-18H2,1-4H3,(H,34,35,36)
• InChIKey: KTBZLMGIGDCNER-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 98.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.76
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(7-ethyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]-2-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-propan-2-ylpiperidin-4-ol?

The IUPAC name of 1-[2-[4-[(7-ethyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]-2-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-propan-2-ylpiperidin-4-ol (CID 170951827) is 1-[2-[4-[(7-ethyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]-2-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-propan-2-ylpiperidin-4-ol.

What is the SMILES notation for 1-[2-[4-[(7-ethyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]-2-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-propan-2-ylpiperidin-4-ol?

The canonical SMILES for 1-[2-[4-[(7-ethyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]-2-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-propan-2-ylpiperidin-4-ol is CCN1CCC2(CC1)CC(S(=O)(=O)c1ccc(Nc3ncc(C(F)(F)F)c(N4CCC(O)(C(C)C)CC4)n3)c(C)c1)C2.

What is the InChIKey of 1-[2-[4-[(7-ethyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]-2-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-propan-2-ylpiperidin-4-ol?

The InChIKey is KTBZLMGIGDCNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42F3N5O3S/c1-5-37-12-8-28(9-13-37)17-23(18-28)42(40,41)22-6-7-25(21(4)16-22)35-27-34-19-24(30(31,32)33)26(36-27)38-14-10-29(39,11-15-38)20(2)3/h6-7,16,19-20,23,39H,5,8-15,17-18H2,1-4H3,(H,34,35,36).

What are the key properties of 1-[2-[4-[(7-ethyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]-2-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-propan-2-ylpiperidin-4-ol?

1-[2-[4-[(7-ethyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]-2-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-propan-2-ylpiperidin-4-ol has a molecular weight of 609.76 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[(7-ethyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]-2-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-propan-2-ylpiperidin-4-ol is sourced from PubChem (CID 170951827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).