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

C33H46FN5O2 — CID 25230773

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

5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-[(4-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-4-one (PubChem CID 25230773) has the molecular formula C33H46FN5O2 and a molecular weight of 563.76 g/mol. Its IUPAC name is 5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-[(4-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-4-one.

Molecular Properties

• Compound Name: 5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-[(4-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-4-one
• PubChem CID: 25230773
• Molecular Formula: C33H46FN5O2
• Molecular Weight: 563.76 g/mol
• Exact Mass: 563.36
• IUPAC Name: 5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-[(4-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-4-one
• SMILES: CCCCC1C(=O)N(Cc2ccc(F)cc2)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
• InChI: InChI=1S/C33H46FN5O2/c1-5-6-7-28-30(40)38(22-26-8-10-27(34)11-9-26)19-14-33(28)15-20-39(21-16-33)32(4)12-17-37(18-13-32)31(41)29-24(2)35-23-36-25(29)3/h8-11,23,28H,5-7,12-22H2,1-4H3
• InChIKey: FUVFXKANLIQTMS-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 69.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.76
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-[(4-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-4-one (CID 25230773) is 5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-[(4-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-4-one.

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

The canonical SMILES for 5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-[(4-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-4-one is CCCCC1C(=O)N(Cc2ccc(F)cc2)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2.

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

The InChIKey is FUVFXKANLIQTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46FN5O2/c1-5-6-7-28-30(40)38(22-26-8-10-27(34)11-9-26)19-14-33(28)15-20-39(21-16-33)32(4)12-17-37(18-13-32)31(41)29-24(2)35-23-36-25(29)3/h8-11,23,28H,5-7,12-22H2,1-4H3.

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

5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-[(4-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-4-one has a molecular weight of 563.76 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-[(4-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-4-one is sourced from PubChem (CID 25230773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).