4-butyl-3-(cyclohexylmethyl)-8-[1-(4-methoxythiophene-3-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

C31H46F3N3O6S — CID 157472447

About 4-butyl-3-(cyclohexylmethyl)-8-[1-(4-methoxythiophene-3-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

4-butyl-3-(cyclohexylmethyl)-8-[1-(4-methoxythiophene-3-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 157472447) has the molecular formula C31H46F3N3O6S and a molecular weight of 645.79 g/mol. Its IUPAC name is 4-butyl-3-(cyclohexylmethyl)-8-[1-(4-methoxythiophene-3-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-butyl-3-(cyclohexylmethyl)-8-[1-(4-methoxythiophene-3-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 157472447
• Molecular Formula: C31H46F3N3O6S
• Molecular Weight: 645.79 g/mol
• Exact Mass: 645.31
• IUPAC Name: 4-butyl-3-(cyclohexylmethyl)-8-[1-(4-methoxythiophene-3-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
• SMILES: CCCCC1N(CC2CCCCC2)C(=O)OC12CCN(C1CCN(C(=O)c3cscc3OC)CC1)CC2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H45N3O4S.C2HF3O2/c1-3-4-10-26-29(36-28(34)32(26)19-22-8-6-5-7-9-22)13-17-30(18-14-29)23-11-15-31(16-12-23)27(33)24-20-37-21-25(24)35-2;3-2(4,5)1(6)7/h20-23,26H,3-19H2,1-2H3;(H,6,7)
• InChIKey: BVEWRLHDEKNINU-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.79
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-(cyclohexylmethyl)-8-[1-(4-methoxythiophene-3-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-butyl-3-(cyclohexylmethyl)-8-[1-(4-methoxythiophene-3-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 157472447) is 4-butyl-3-(cyclohexylmethyl)-8-[1-(4-methoxythiophene-3-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-butyl-3-(cyclohexylmethyl)-8-[1-(4-methoxythiophene-3-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-butyl-3-(cyclohexylmethyl)-8-[1-(4-methoxythiophene-3-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is CCCCC1N(CC2CCCCC2)C(=O)OC12CCN(C1CCN(C(=O)c3cscc3OC)CC1)CC2.O=C(O)C(F)(F)F.

What is the InChIKey of 4-butyl-3-(cyclohexylmethyl)-8-[1-(4-methoxythiophene-3-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?

The InChIKey is BVEWRLHDEKNINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N3O4S.C2HF3O2/c1-3-4-10-26-29(36-28(34)32(26)19-22-8-6-5-7-9-22)13-17-30(18-14-29)23-11-15-31(16-12-23)27(33)24-20-37-21-25(24)35-2;3-2(4,5)1(6)7/h20-23,26H,3-19H2,1-2H3;(H,6,7).

What are the key properties of 4-butyl-3-(cyclohexylmethyl)-8-[1-(4-methoxythiophene-3-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?

4-butyl-3-(cyclohexylmethyl)-8-[1-(4-methoxythiophene-3-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 645.79 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-3-(cyclohexylmethyl)-8-[1-(4-methoxythiophene-3-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157472447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).