2-prop-2-enyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one

C17H21F3N4O — CID 70710344

IUPAC2-prop-2-enyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESC=CCN1CC2(CCC1=O)CCN(c1nccc(C(F)(F)F)n1)CC2
InChIInChI=1S/C17H21F3N4O/c1-2-9-24-12-16(5-3-14(24)25)6-10-23(11-7-16)15-21-8-4-13(22-15)17(18,19)20/h2,4,8H,1,3,5-7,9-12H2
InChIKeyCQMBNSYQVOXQAA-UHFFFAOYSA-N
MW354.38 g/mol
LogP2.89
Rot. Bonds3

About 2-prop-2-enyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one

2-prop-2-enyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 70710344) has the molecular formula C17H21F3N4O and a molecular weight of 354.38 g/mol. Its IUPAC name is 2-prop-2-enyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-prop-2-enyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID70710344
Molecular FormulaC17H21F3N4O
Molecular Weight354.38 g/mol
Exact Mass354.17
IUPAC Name2-prop-2-enyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESC=CCN1CC2(CCC1=O)CCN(c1nccc(C(F)(F)F)n1)CC2
InChIInChI=1S/C17H21F3N4O/c1-2-9-24-12-16(5-3-14(24)25)6-10-23(11-7-16)15-21-8-4-13(22-15)17(18,19)20/h2,4,8H,1,3,5-7,9-12H2
InChIKeyCQMBNSYQVOXQAA-UHFFFAOYSA-N
XLogP2.89
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-prop-2-enyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one (CID 70710344) is 2-prop-2-enyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-prop-2-enyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-prop-2-enyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one is C=CCN1CC2(CCC1=O)CCN(c1nccc(C(F)(F)F)n1)CC2.
What is the InChIKey of 2-prop-2-enyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is CQMBNSYQVOXQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O/c1-2-9-24-12-16(5-3-14(24)25)6-10-23(11-7-16)15-21-8-4-13(22-15)17(18,19)20/h2,4,8H,1,3,5-7,9-12H2.
What are the key properties of 2-prop-2-enyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one?
2-prop-2-enyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 354.38 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70710344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).