9-[1-[2-amino-6-(trifluoromethyl)benzoyl]piperidin-4-yl]-5-butyl-3-(cyclohexylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid

C34H48F6N4O5 — CID 159348745

About 9-[1-[2-amino-6-(trifluoromethyl)benzoyl]piperidin-4-yl]-5-butyl-3-(cyclohexylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid

9-[1-[2-amino-6-(trifluoromethyl)benzoyl]piperidin-4-yl]-5-butyl-3-(cyclohexylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 159348745) has the molecular formula C34H48F6N4O5 and a molecular weight of 706.77 g/mol. Its IUPAC name is 9-[1-[2-amino-6-(trifluoromethyl)benzoyl]piperidin-4-yl]-5-butyl-3-(cyclohexylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 9-[1-[2-amino-6-(trifluoromethyl)benzoyl]piperidin-4-yl]-5-butyl-3-(cyclohexylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 159348745
• Molecular Formula: C34H48F6N4O5
• Molecular Weight: 706.77 g/mol
• Exact Mass: 706.35
• IUPAC Name: 9-[1-[2-amino-6-(trifluoromethyl)benzoyl]piperidin-4-yl]-5-butyl-3-(cyclohexylmethyl)-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(N)cccc3C(F)(F)F)CC1)CC2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H47F3N4O3.C2HF3O2/c1-2-3-10-24-22-39(21-23-8-5-4-6-9-23)30(41)42-31(24)15-19-37(20-16-31)25-13-17-38(18-14-25)29(40)28-26(32(33,34)35)11-7-12-27(28)36;3-2(4,5)1(6)7/h7,11-12,23-25H,2-6,8-10,13-22,36H2,1H3;(H,6,7)
• InChIKey: LHBDUQSXENDRFW-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 116.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.77
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 9-[1-[2-amino-6-(trifluoromethyl)benzoyl]piperidin-4-yl]-5-butyl-3-(cyclohexylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid (CID 159348745) is 9-[1-[2-amino-6-(trifluoromethyl)benzoyl]piperidin-4-yl]-5-butyl-3-(cyclohexylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 9-[1-[2-amino-6-(trifluoromethyl)benzoyl]piperidin-4-yl]-5-butyl-3-(cyclohexylmethyl)-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(N)cccc3C(F)(F)F)CC1)CC2.O=C(O)C(F)(F)F.

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

The InChIKey is LHBDUQSXENDRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47F3N4O3.C2HF3O2/c1-2-3-10-24-22-39(21-23-8-5-4-6-9-23)30(41)42-31(24)15-19-37(20-16-31)25-13-17-38(18-14-25)29(40)28-26(32(33,34)35)11-7-12-27(28)36;3-2(4,5)1(6)7/h7,11-12,23-25H,2-6,8-10,13-22,36H2,1H3;(H,6,7).

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

9-[1-[2-amino-6-(trifluoromethyl)benzoyl]piperidin-4-yl]-5-butyl-3-(cyclohexylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 706.77 g/mol, XLogP of 7.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[1-[2-amino-6-(trifluoromethyl)benzoyl]piperidin-4-yl]-5-butyl-3-(cyclohexylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159348745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).