1-methyl-4-(2-methylpropyl)-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one

C16H26F3N3O2 — CID 97412720

IUPAC1-methyl-4-(2-methylpropyl)-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCC(C)CN1CCN(C)C2(CCN(C(=O)CC(F)(F)F)CC2)C1=O
InChIInChI=1S/C16H26F3N3O2/c1-12(2)11-22-9-8-20(3)15(14(22)24)4-6-21(7-5-15)13(23)10-16(17,18)19/h12H,4-11H2,1-3H3
InChIKeyBSQLBBCCDDQJRG-UHFFFAOYSA-N
MW349.40 g/mol
LogP1.73
Rot. Bonds3

About 1-methyl-4-(2-methylpropyl)-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one

1-methyl-4-(2-methylpropyl)-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 97412720) has the molecular formula C16H26F3N3O2 and a molecular weight of 349.40 g/mol. Its IUPAC name is 1-methyl-4-(2-methylpropyl)-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name1-methyl-4-(2-methylpropyl)-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID97412720
Molecular FormulaC16H26F3N3O2
Molecular Weight349.40 g/mol
Exact Mass349.20
IUPAC Name1-methyl-4-(2-methylpropyl)-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCC(C)CN1CCN(C)C2(CCN(C(=O)CC(F)(F)F)CC2)C1=O
InChIInChI=1S/C16H26F3N3O2/c1-12(2)11-22-9-8-20(3)15(14(22)24)4-6-21(7-5-15)13(23)10-16(17,18)19/h12H,4-11H2,1-3H3
InChIKeyBSQLBBCCDDQJRG-UHFFFAOYSA-N
XLogP1.73
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2-methylpropyl)-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The IUPAC name of 1-methyl-4-(2-methylpropyl)-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one (CID 97412720) is 1-methyl-4-(2-methylpropyl)-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 1-methyl-4-(2-methylpropyl)-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The canonical SMILES for 1-methyl-4-(2-methylpropyl)-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one is CC(C)CN1CCN(C)C2(CCN(C(=O)CC(F)(F)F)CC2)C1=O.
What is the InChIKey of 1-methyl-4-(2-methylpropyl)-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The InChIKey is BSQLBBCCDDQJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F3N3O2/c1-12(2)11-22-9-8-20(3)15(14(22)24)4-6-21(7-5-15)13(23)10-16(17,18)19/h12H,4-11H2,1-3H3.
What are the key properties of 1-methyl-4-(2-methylpropyl)-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
1-methyl-4-(2-methylpropyl)-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 349.40 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2-methylpropyl)-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 97412720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).