5-butyl-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3,9-diazaspiro[5.5]undecan-4-one

C34H54F2N6O2 — CID 25231038

About 5-butyl-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3,9-diazaspiro[5.5]undecan-4-one

5-butyl-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3,9-diazaspiro[5.5]undecan-4-one (PubChem CID 25231038) has the molecular formula C34H54F2N6O2 and a molecular weight of 616.84 g/mol. Its IUPAC name is 5-butyl-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3,9-diazaspiro[5.5]undecan-4-one.

Molecular Properties

• Compound Name: 5-butyl-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3,9-diazaspiro[5.5]undecan-4-one
• PubChem CID: 25231038
• Molecular Formula: C34H54F2N6O2
• Molecular Weight: 616.84 g/mol
• Exact Mass: 616.43
• IUPAC Name: 5-butyl-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3,9-diazaspiro[5.5]undecan-4-one
• SMILES: CCCCC1C(=O)N(CC2CCN(CC(F)F)CC2)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
• InChI: InChI=1S/C34H54F2N6O2/c1-5-6-7-28-31(43)41(22-27-8-15-39(16-9-27)23-29(35)36)19-12-34(28)13-20-42(21-14-34)33(4)10-17-40(18-11-33)32(44)30-25(2)37-24-38-26(30)3/h24,27-29H,5-23H2,1-4H3
• InChIKey: KRUJQWXOSLKLBD-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 72.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.84
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3,9-diazaspiro[5.5]undecan-4-one?

The IUPAC name of 5-butyl-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3,9-diazaspiro[5.5]undecan-4-one (CID 25231038) is 5-butyl-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3,9-diazaspiro[5.5]undecan-4-one.

What is the SMILES notation for 5-butyl-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3,9-diazaspiro[5.5]undecan-4-one?

The canonical SMILES for 5-butyl-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3,9-diazaspiro[5.5]undecan-4-one is CCCCC1C(=O)N(CC2CCN(CC(F)F)CC2)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2.

What is the InChIKey of 5-butyl-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3,9-diazaspiro[5.5]undecan-4-one?

The InChIKey is KRUJQWXOSLKLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54F2N6O2/c1-5-6-7-28-31(43)41(22-27-8-15-39(16-9-27)23-29(35)36)19-12-34(28)13-20-42(21-14-34)33(4)10-17-40(18-11-33)32(44)30-25(2)37-24-38-26(30)3/h24,27-29H,5-23H2,1-4H3.

What are the key properties of 5-butyl-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3,9-diazaspiro[5.5]undecan-4-one?

5-butyl-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3,9-diazaspiro[5.5]undecan-4-one has a molecular weight of 616.84 g/mol, XLogP of 5.19, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butyl-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3,9-diazaspiro[5.5]undecan-4-one is sourced from PubChem (CID 25231038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).