9-acetyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid

C19H30F3N3O4 — CID 118742202

IUPAC9-acetyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCC2(CC1)CN(CC(C)C)CC21CCNC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H29N3O2.C2HF3O2/c1-13(2)10-19-11-16(5-8-20(9-6-16)14(3)21)17(12-19)4-7-18-15(17)22;3-2(4,5)1(6)7/h13H,4-12H2,1-3H3,(H,18,22);(H,6,7)
InChIKeySHMWAAQXZMPCSO-UHFFFAOYSA-N
MW421.46 g/mol
LogP1.73
Rot. Bonds2

About 9-acetyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid

9-acetyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid (PubChem CID 118742202) has the molecular formula C19H30F3N3O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is 9-acetyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-acetyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
PubChem CID118742202
Molecular FormulaC19H30F3N3O4
Molecular Weight421.46 g/mol
Exact Mass421.22
IUPAC Name9-acetyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCC2(CC1)CN(CC(C)C)CC21CCNC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H29N3O2.C2HF3O2/c1-13(2)10-19-11-16(5-8-20(9-6-16)14(3)21)17(12-19)4-7-18-15(17)22;3-2(4,5)1(6)7/h13H,4-12H2,1-3H3,(H,18,22);(H,6,7)
InChIKeySHMWAAQXZMPCSO-UHFFFAOYSA-N
XLogP1.73
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 9-acetyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-acetyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-acetyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid (CID 118742202) is 9-acetyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-acetyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-acetyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid is CC(=O)N1CCC2(CC1)CN(CC(C)C)CC21CCNC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 9-acetyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is SHMWAAQXZMPCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2.C2HF3O2/c1-13(2)10-19-11-16(5-8-20(9-6-16)14(3)21)17(12-19)4-7-18-15(17)22;3-2(4,5)1(6)7/h13H,4-12H2,1-3H3,(H,18,22);(H,6,7).
What are the key properties of 9-acetyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid?
9-acetyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 421.46 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-acetyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).