9-[1-(anthracene-9-carbonyl)piperidin-4-yl]-2-ethyl-3-methyl-6-(2,2,2-trifluoroacetyl)-2,6,9-triazaspiro[4.5]decan-1-one

C32H35F3N4O3 — CID 59373619

IUPAC9-[1-(anthracene-9-carbonyl)piperidin-4-yl]-2-ethyl-3-methyl-6-(2,2,2-trifluoroacetyl)-2,6,9-triazaspiro[4.5]decan-1-one
SMILESCCN1C(=O)C2(CC1C)CN(C1CCN(C(=O)c3c4ccccc4cc4ccccc34)CC1)CCN2C(=O)C(F)(F)F
InChIInChI=1S/C32H35F3N4O3/c1-3-38-21(2)19-31(29(38)41)20-37(16-17-39(31)30(42)32(33,34)35)24-12-14-36(15-13-24)28(40)27-25-10-6-4-8-22(25)18-23-9-5-7-11-26(23)27/h4-11,18,21,24H,3,12-17,19-20H2,1-2H3
InChIKeyKIURTONGIIHDSX-UHFFFAOYSA-N
MW580.65 g/mol
LogP4.68
Rot. Bonds3

About 9-[1-(anthracene-9-carbonyl)piperidin-4-yl]-2-ethyl-3-methyl-6-(2,2,2-trifluoroacetyl)-2,6,9-triazaspiro[4.5]decan-1-one

9-[1-(anthracene-9-carbonyl)piperidin-4-yl]-2-ethyl-3-methyl-6-(2,2,2-trifluoroacetyl)-2,6,9-triazaspiro[4.5]decan-1-one (PubChem CID 59373619) has the molecular formula C32H35F3N4O3 and a molecular weight of 580.65 g/mol. Its IUPAC name is 9-[1-(anthracene-9-carbonyl)piperidin-4-yl]-2-ethyl-3-methyl-6-(2,2,2-trifluoroacetyl)-2,6,9-triazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name9-[1-(anthracene-9-carbonyl)piperidin-4-yl]-2-ethyl-3-methyl-6-(2,2,2-trifluoroacetyl)-2,6,9-triazaspiro[4.5]decan-1-one
PubChem CID59373619
Molecular FormulaC32H35F3N4O3
Molecular Weight580.65 g/mol
Exact Mass580.27
IUPAC Name9-[1-(anthracene-9-carbonyl)piperidin-4-yl]-2-ethyl-3-methyl-6-(2,2,2-trifluoroacetyl)-2,6,9-triazaspiro[4.5]decan-1-one
SMILESCCN1C(=O)C2(CC1C)CN(C1CCN(C(=O)c3c4ccccc4cc4ccccc34)CC1)CCN2C(=O)C(F)(F)F
InChIInChI=1S/C32H35F3N4O3/c1-3-38-21(2)19-31(29(38)41)20-37(16-17-39(31)30(42)32(33,34)35)24-12-14-36(15-13-24)28(40)27-25-10-6-4-8-22(25)18-23-9-5-7-11-26(23)27/h4-11,18,21,24H,3,12-17,19-20H2,1-2H3
InChIKeyKIURTONGIIHDSX-UHFFFAOYSA-N
XLogP4.68
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.65
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[1-(anthracene-9-carbonyl)piperidin-4-yl]-2-ethyl-3-methyl-6-(2,2,2-trifluoroacetyl)-2,6,9-triazaspiro[4.5]decan-1-one?
The IUPAC name of 9-[1-(anthracene-9-carbonyl)piperidin-4-yl]-2-ethyl-3-methyl-6-(2,2,2-trifluoroacetyl)-2,6,9-triazaspiro[4.5]decan-1-one (CID 59373619) is 9-[1-(anthracene-9-carbonyl)piperidin-4-yl]-2-ethyl-3-methyl-6-(2,2,2-trifluoroacetyl)-2,6,9-triazaspiro[4.5]decan-1-one.
What is the SMILES notation for 9-[1-(anthracene-9-carbonyl)piperidin-4-yl]-2-ethyl-3-methyl-6-(2,2,2-trifluoroacetyl)-2,6,9-triazaspiro[4.5]decan-1-one?
The canonical SMILES for 9-[1-(anthracene-9-carbonyl)piperidin-4-yl]-2-ethyl-3-methyl-6-(2,2,2-trifluoroacetyl)-2,6,9-triazaspiro[4.5]decan-1-one is CCN1C(=O)C2(CC1C)CN(C1CCN(C(=O)c3c4ccccc4cc4ccccc34)CC1)CCN2C(=O)C(F)(F)F.
What is the InChIKey of 9-[1-(anthracene-9-carbonyl)piperidin-4-yl]-2-ethyl-3-methyl-6-(2,2,2-trifluoroacetyl)-2,6,9-triazaspiro[4.5]decan-1-one?
The InChIKey is KIURTONGIIHDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N4O3/c1-3-38-21(2)19-31(29(38)41)20-37(16-17-39(31)30(42)32(33,34)35)24-12-14-36(15-13-24)28(40)27-25-10-6-4-8-22(25)18-23-9-5-7-11-26(23)27/h4-11,18,21,24H,3,12-17,19-20H2,1-2H3.
What are the key properties of 9-[1-(anthracene-9-carbonyl)piperidin-4-yl]-2-ethyl-3-methyl-6-(2,2,2-trifluoroacetyl)-2,6,9-triazaspiro[4.5]decan-1-one?
9-[1-(anthracene-9-carbonyl)piperidin-4-yl]-2-ethyl-3-methyl-6-(2,2,2-trifluoroacetyl)-2,6,9-triazaspiro[4.5]decan-1-one has a molecular weight of 580.65 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-(anthracene-9-carbonyl)piperidin-4-yl]-2-ethyl-3-methyl-6-(2,2,2-trifluoroacetyl)-2,6,9-triazaspiro[4.5]decan-1-one is sourced from PubChem (CID 59373619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).