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

C32H49F2N5O3 — CID 44555482

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

(5S)-5-butyl-3-[(4,4-difluorocyclohexyl)methyl]-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 44555482) has the molecular formula C32H49F2N5O3 and a molecular weight of 589.77 g/mol. Its IUPAC name is (5S)-5-butyl-3-[(4,4-difluorocyclohexyl)methyl]-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

• Compound Name: (5S)-5-butyl-3-[(4,4-difluorocyclohexyl)methyl]-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
• PubChem CID: 44555482
• Molecular Formula: C32H49F2N5O3
• Molecular Weight: 589.77 g/mol
• Exact Mass: 589.38
• IUPAC Name: (5S)-5-butyl-3-[(4,4-difluorocyclohexyl)methyl]-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
• SMILES: CCCC[C@H]1CN(CC2CCC(F)(F)CC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
• InChI: InChI=1S/C32H49F2N5O3/c1-5-6-7-26-21-38(20-25-8-10-32(33,34)11-9-25)29(41)42-31(26)14-18-39(19-15-31)30(4)12-16-37(17-13-30)28(40)27-23(2)35-22-36-24(27)3/h22,25-26H,5-21H2,1-4H3/t26-/m0/s1
• InChIKey: ZOUBVRYFOBAGOI-SANMLTNESA-N
• XLogP: 6.01
• TPSA: 78.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.77
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (5S)-5-butyl-3-[(4,4-difluorocyclohexyl)methyl]-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (CID 44555482) is (5S)-5-butyl-3-[(4,4-difluorocyclohexyl)methyl]-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.

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

The canonical SMILES for (5S)-5-butyl-3-[(4,4-difluorocyclohexyl)methyl]-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is CCCC[C@H]1CN(CC2CCC(F)(F)CC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2.

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

The InChIKey is ZOUBVRYFOBAGOI-SANMLTNESA-N. The full InChI is InChI=1S/C32H49F2N5O3/c1-5-6-7-26-21-38(20-25-8-10-32(33,34)11-9-25)29(41)42-31(26)14-18-39(19-15-31)30(4)12-16-37(17-13-30)28(40)27-23(2)35-22-36-24(27)3/h22,25-26H,5-21H2,1-4H3/t26-/m0/s1.

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

(5S)-5-butyl-3-[(4,4-difluorocyclohexyl)methyl]-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 589.77 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-butyl-3-[(4,4-difluorocyclohexyl)methyl]-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 44555482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).