[3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-(2-methoxypyrimidin-4-yl)methanone

C12H14F3N3O3 — CID 136565800

IUPAC[3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-(2-methoxypyrimidin-4-yl)methanone
SMILESCOc1nccc(C(=O)N2CCC(CO)(C(F)(F)F)C2)n1
InChIInChI=1S/C12H14F3N3O3/c1-21-10-16-4-2-8(17-10)9(20)18-5-3-11(6-18,7-19)12(13,14)15/h2,4,19H,3,5-7H2,1H3
InChIKeyXAAWSDHTAUIXMQ-UHFFFAOYSA-N
MW305.26 g/mol
LogP0.87
Rot. Bonds3

About [3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-(2-methoxypyrimidin-4-yl)methanone

[3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-(2-methoxypyrimidin-4-yl)methanone (PubChem CID 136565800) has the molecular formula C12H14F3N3O3 and a molecular weight of 305.26 g/mol. Its IUPAC name is [3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-(2-methoxypyrimidin-4-yl)methanone.

Molecular Properties

Compound Name[3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-(2-methoxypyrimidin-4-yl)methanone
PubChem CID136565800
Molecular FormulaC12H14F3N3O3
Molecular Weight305.26 g/mol
Exact Mass305.10
IUPAC Name[3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-(2-methoxypyrimidin-4-yl)methanone
SMILESCOc1nccc(C(=O)N2CCC(CO)(C(F)(F)F)C2)n1
InChIInChI=1S/C12H14F3N3O3/c1-21-10-16-4-2-8(17-10)9(20)18-5-3-11(6-18,7-19)12(13,14)15/h2,4,19H,3,5-7H2,1H3
InChIKeyXAAWSDHTAUIXMQ-UHFFFAOYSA-N
XLogP0.87
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-(2-methoxypyrimidin-4-yl)methanone?
The IUPAC name of [3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-(2-methoxypyrimidin-4-yl)methanone (CID 136565800) is [3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-(2-methoxypyrimidin-4-yl)methanone.
What is the SMILES notation for [3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-(2-methoxypyrimidin-4-yl)methanone?
The canonical SMILES for [3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-(2-methoxypyrimidin-4-yl)methanone is COc1nccc(C(=O)N2CCC(CO)(C(F)(F)F)C2)n1.
What is the InChIKey of [3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-(2-methoxypyrimidin-4-yl)methanone?
The InChIKey is XAAWSDHTAUIXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O3/c1-21-10-16-4-2-8(17-10)9(20)18-5-3-11(6-18,7-19)12(13,14)15/h2,4,19H,3,5-7H2,1H3.
What are the key properties of [3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-(2-methoxypyrimidin-4-yl)methanone?
[3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-(2-methoxypyrimidin-4-yl)methanone has a molecular weight of 305.26 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-(2-methoxypyrimidin-4-yl)methanone is sourced from PubChem (CID 136565800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).