1-tert-butyl-4-[[methyl-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-2-one

C17H25F3N4O — CID 56874752

IUPAC1-tert-butyl-4-[[methyl-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-2-one
SMILESCN(CC1CC(=O)N(C(C)(C)C)C1)c1nccc(CCC(F)(F)F)n1
InChIInChI=1S/C17H25F3N4O/c1-16(2,3)24-11-12(9-14(24)25)10-23(4)15-21-8-6-13(22-15)5-7-17(18,19)20/h6,8,12H,5,7,9-11H2,1-4H3
InChIKeyDWFLCUJNXUQJBU-UHFFFAOYSA-N
MW358.41 g/mol
LogP3.05
Rot. Bonds5

About 1-tert-butyl-4-[[methyl-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-2-one

1-tert-butyl-4-[[methyl-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-2-one (PubChem CID 56874752) has the molecular formula C17H25F3N4O and a molecular weight of 358.41 g/mol. Its IUPAC name is 1-tert-butyl-4-[[methyl-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-tert-butyl-4-[[methyl-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-2-one
PubChem CID56874752
Molecular FormulaC17H25F3N4O
Molecular Weight358.41 g/mol
Exact Mass358.20
IUPAC Name1-tert-butyl-4-[[methyl-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-2-one
SMILESCN(CC1CC(=O)N(C(C)(C)C)C1)c1nccc(CCC(F)(F)F)n1
InChIInChI=1S/C17H25F3N4O/c1-16(2,3)24-11-12(9-14(24)25)10-23(4)15-21-8-6-13(22-15)5-7-17(18,19)20/h6,8,12H,5,7,9-11H2,1-4H3
InChIKeyDWFLCUJNXUQJBU-UHFFFAOYSA-N
XLogP3.05
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[[methyl-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-2-one?
The IUPAC name of 1-tert-butyl-4-[[methyl-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-2-one (CID 56874752) is 1-tert-butyl-4-[[methyl-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-tert-butyl-4-[[methyl-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-tert-butyl-4-[[methyl-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-2-one is CN(CC1CC(=O)N(C(C)(C)C)C1)c1nccc(CCC(F)(F)F)n1.
What is the InChIKey of 1-tert-butyl-4-[[methyl-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-2-one?
The InChIKey is DWFLCUJNXUQJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4O/c1-16(2,3)24-11-12(9-14(24)25)10-23(4)15-21-8-6-13(22-15)5-7-17(18,19)20/h6,8,12H,5,7,9-11H2,1-4H3.
What are the key properties of 1-tert-butyl-4-[[methyl-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-2-one?
1-tert-butyl-4-[[methyl-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-2-one has a molecular weight of 358.41 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[[methyl-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 56874752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).