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

C39H55F3N6O5 — CID 158347782

About 5-butyl-3-(cyclohexylmethyl)-9-[1-(4,6-dimethyl-2-pyridin-4-ylpyrimidine-5-carbonyl)-4-methylpiperidin-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-pyridin-4-ylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 158347782) has the molecular formula C39H55F3N6O5 and a molecular weight of 744.90 g/mol. Its IUPAC name is 5-butyl-3-(cyclohexylmethyl)-9-[1-(4,6-dimethyl-2-pyridin-4-ylpyrimidine-5-carbonyl)-4-methylpiperidin-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-pyridin-4-ylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 158347782
• Molecular Formula: C39H55F3N6O5
• Molecular Weight: 744.90 g/mol
• Exact Mass: 744.42
• IUPAC Name: 5-butyl-3-(cyclohexylmethyl)-9-[1-(4,6-dimethyl-2-pyridin-4-ylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
• SMILES: CCCCC1CN(CC2CCCCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)nc(-c4ccncc4)nc3C)CC1)CC2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C37H54N6O3.C2HF3O2/c1-5-6-12-31-26-42(25-29-10-8-7-9-11-29)35(45)46-37(31)17-23-43(24-18-37)36(4)15-21-41(22-16-36)34(44)32-27(2)39-33(40-28(32)3)30-13-19-38-20-14-30;3-2(4,5)1(6)7/h13-14,19-20,29,31H,5-12,15-18,21-26H2,1-4H3;(H,6,7)
• InChIKey: GRYCQXUALYRQBS-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 129.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.90
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-(cyclohexylmethyl)-9-[1-(4,6-dimethyl-2-pyridin-4-ylpyrimidine-5-carbonyl)-4-methylpiperidin-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-pyridin-4-ylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid (CID 158347782) is 5-butyl-3-(cyclohexylmethyl)-9-[1-(4,6-dimethyl-2-pyridin-4-ylpyrimidine-5-carbonyl)-4-methylpiperidin-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-pyridin-4-ylpyrimidine-5-carbonyl)-4-methylpiperidin-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-pyridin-4-ylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid is CCCCC1CN(CC2CCCCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)nc(-c4ccncc4)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-pyridin-4-ylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?

The InChIKey is GRYCQXUALYRQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54N6O3.C2HF3O2/c1-5-6-12-31-26-42(25-29-10-8-7-9-11-29)35(45)46-37(31)17-23-43(24-18-37)36(4)15-21-41(22-16-36)34(44)32-27(2)39-33(40-28(32)3)30-13-19-38-20-14-30;3-2(4,5)1(6)7/h13-14,19-20,29,31H,5-12,15-18,21-26H2,1-4H3;(H,6,7).

What are the key properties of 5-butyl-3-(cyclohexylmethyl)-9-[1-(4,6-dimethyl-2-pyridin-4-ylpyrimidine-5-carbonyl)-4-methylpiperidin-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-pyridin-4-ylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 744.90 g/mol, XLogP of 7.46, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butyl-3-(cyclohexylmethyl)-9-[1-(4,6-dimethyl-2-pyridin-4-ylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158347782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).