1-[(2S)-2-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one

C14H18F3N3O — CID 124956715

IUPAC1-[(2S)-2-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC[C@@]1(C)c1nc(C)cc(C(F)(F)F)n1
InChIInChI=1S/C14H18F3N3O/c1-4-11(21)20-7-5-6-13(20,3)12-18-9(2)8-10(19-12)14(15,16)17/h8H,4-7H2,1-3H3/t13-/m0/s1
InChIKeyFTPKVLRBOQVGCQ-ZDUSSCGKSA-N
MW301.31 g/mol
LogP3.05
Rot. Bonds2

About 1-[(2S)-2-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one

1-[(2S)-2-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 124956715) has the molecular formula C14H18F3N3O and a molecular weight of 301.31 g/mol. Its IUPAC name is 1-[(2S)-2-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
PubChem CID124956715
Molecular FormulaC14H18F3N3O
Molecular Weight301.31 g/mol
Exact Mass301.14
IUPAC Name1-[(2S)-2-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC[C@@]1(C)c1nc(C)cc(C(F)(F)F)n1
InChIInChI=1S/C14H18F3N3O/c1-4-11(21)20-7-5-6-13(20,3)12-18-9(2)8-10(19-12)14(15,16)17/h8H,4-7H2,1-3H3/t13-/m0/s1
InChIKeyFTPKVLRBOQVGCQ-ZDUSSCGKSA-N
XLogP3.05
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(2S)-2-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one (CID 124956715) is 1-[(2S)-2-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(2S)-2-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(2S)-2-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CCC[C@@]1(C)c1nc(C)cc(C(F)(F)F)n1.
What is the InChIKey of 1-[(2S)-2-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is FTPKVLRBOQVGCQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18F3N3O/c1-4-11(21)20-7-5-6-13(20,3)12-18-9(2)8-10(19-12)14(15,16)17/h8H,4-7H2,1-3H3/t13-/m0/s1.
What are the key properties of 1-[(2S)-2-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one?
1-[(2S)-2-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 301.31 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 124956715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).