5-butyl-3-(cyclohexylmethyl)-9-[1-[4,6-dimethyl-2-(2-methylimidazol-1-yl)pyrimidine-5-carbonyl]piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid

C37H54F3N7O5 — CID 159001125

About 5-butyl-3-(cyclohexylmethyl)-9-[1-[4,6-dimethyl-2-(2-methylimidazol-1-yl)pyrimidine-5-carbonyl]piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid

5-butyl-3-(cyclohexylmethyl)-9-[1-[4,6-dimethyl-2-(2-methylimidazol-1-yl)pyrimidine-5-carbonyl]piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 159001125) has the molecular formula C37H54F3N7O5 and a molecular weight of 733.88 g/mol. Its IUPAC name is 5-butyl-3-(cyclohexylmethyl)-9-[1-[4,6-dimethyl-2-(2-methylimidazol-1-yl)pyrimidine-5-carbonyl]piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-butyl-3-(cyclohexylmethyl)-9-[1-[4,6-dimethyl-2-(2-methylimidazol-1-yl)pyrimidine-5-carbonyl]piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 159001125
• Molecular Formula: C37H54F3N7O5
• Molecular Weight: 733.88 g/mol
• Exact Mass: 733.41
• IUPAC Name: 5-butyl-3-(cyclohexylmethyl)-9-[1-[4,6-dimethyl-2-(2-methylimidazol-1-yl)pyrimidine-5-carbonyl]piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
• SMILES: CCCCC1CN(CC2CCCCC2)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)nc(-n4ccnc4C)nc3C)CC1)CC2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C35H53N7O3.C2HF3O2/c1-5-6-12-29-24-41(23-28-10-8-7-9-11-28)34(44)45-35(29)15-20-39(21-16-35)30-13-18-40(19-14-30)32(43)31-25(2)37-33(38-26(31)3)42-22-17-36-27(42)4;3-2(4,5)1(6)7/h17,22,28-30H,5-16,18-21,23-24H2,1-4H3;(H,6,7)
• InChIKey: JRIUDLMVZFWTMC-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 133.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.88
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-(cyclohexylmethyl)-9-[1-[4,6-dimethyl-2-(2-methylimidazol-1-yl)pyrimidine-5-carbonyl]piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-butyl-3-(cyclohexylmethyl)-9-[1-[4,6-dimethyl-2-(2-methylimidazol-1-yl)pyrimidine-5-carbonyl]piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid (CID 159001125) is 5-butyl-3-(cyclohexylmethyl)-9-[1-[4,6-dimethyl-2-(2-methylimidazol-1-yl)pyrimidine-5-carbonyl]piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-butyl-3-(cyclohexylmethyl)-9-[1-[4,6-dimethyl-2-(2-methylimidazol-1-yl)pyrimidine-5-carbonyl]piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-butyl-3-(cyclohexylmethyl)-9-[1-[4,6-dimethyl-2-(2-methylimidazol-1-yl)pyrimidine-5-carbonyl]piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid is CCCCC1CN(CC2CCCCC2)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)nc(-n4ccnc4C)nc3C)CC1)CC2.O=C(O)C(F)(F)F.

What is the InChIKey of 5-butyl-3-(cyclohexylmethyl)-9-[1-[4,6-dimethyl-2-(2-methylimidazol-1-yl)pyrimidine-5-carbonyl]piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?

The InChIKey is JRIUDLMVZFWTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53N7O3.C2HF3O2/c1-5-6-12-29-24-41(23-28-10-8-7-9-11-28)34(44)45-35(29)15-20-39(21-16-35)30-13-18-40(19-14-30)32(43)31-25(2)37-33(38-26(31)3)42-22-17-36-27(42)4;3-2(4,5)1(6)7/h17,22,28-30H,5-16,18-21,23-24H2,1-4H3;(H,6,7).

What are the key properties of 5-butyl-3-(cyclohexylmethyl)-9-[1-[4,6-dimethyl-2-(2-methylimidazol-1-yl)pyrimidine-5-carbonyl]piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?

5-butyl-3-(cyclohexylmethyl)-9-[1-[4,6-dimethyl-2-(2-methylimidazol-1-yl)pyrimidine-5-carbonyl]piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 733.88 g/mol, XLogP of 6.50, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butyl-3-(cyclohexylmethyl)-9-[1-[4,6-dimethyl-2-(2-methylimidazol-1-yl)pyrimidine-5-carbonyl]piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159001125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).