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

C16H24F3N3O2 — CID 97398731

IUPAC4-(cyclopropylmethyl)-1-methyl-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCN1CCN(CC2CC2)C(=O)C12CCN(C(=O)CC(F)(F)F)CC2
InChIInChI=1S/C16H24F3N3O2/c1-20-8-9-22(11-12-2-3-12)14(24)15(20)4-6-21(7-5-15)13(23)10-16(17,18)19/h12H,2-11H2,1H3
InChIKeyZEMJCMGFZDLOCD-UHFFFAOYSA-N
MW347.38 g/mol
LogP1.48
Rot. Bonds3

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

4-(cyclopropylmethyl)-1-methyl-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 97398731) has the molecular formula C16H24F3N3O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-1-methyl-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name4-(cyclopropylmethyl)-1-methyl-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID97398731
Molecular FormulaC16H24F3N3O2
Molecular Weight347.38 g/mol
Exact Mass347.18
IUPAC Name4-(cyclopropylmethyl)-1-methyl-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCN1CCN(CC2CC2)C(=O)C12CCN(C(=O)CC(F)(F)F)CC2
InChIInChI=1S/C16H24F3N3O2/c1-20-8-9-22(11-12-2-3-12)14(24)15(20)4-6-21(7-5-15)13(23)10-16(17,18)19/h12H,2-11H2,1H3
InChIKeyZEMJCMGFZDLOCD-UHFFFAOYSA-N
XLogP1.48
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-1-methyl-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The IUPAC name of 4-(cyclopropylmethyl)-1-methyl-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one (CID 97398731) is 4-(cyclopropylmethyl)-1-methyl-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 4-(cyclopropylmethyl)-1-methyl-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The canonical SMILES for 4-(cyclopropylmethyl)-1-methyl-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one is CN1CCN(CC2CC2)C(=O)C12CCN(C(=O)CC(F)(F)F)CC2.
What is the InChIKey of 4-(cyclopropylmethyl)-1-methyl-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The InChIKey is ZEMJCMGFZDLOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N3O2/c1-20-8-9-22(11-12-2-3-12)14(24)15(20)4-6-21(7-5-15)13(23)10-16(17,18)19/h12H,2-11H2,1H3.
What are the key properties of 4-(cyclopropylmethyl)-1-methyl-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
4-(cyclopropylmethyl)-1-methyl-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 347.38 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethyl)-1-methyl-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 97398731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).