3-[[1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one

C17H25F3N4O — CID 126943483

IUPAC3-[[1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)ncn1CC1CCN(CCN2CCCC2)CC1
InChIInChI=1S/C17H25F3N4O/c18-17(19,20)15-11-16(25)24(13-21-15)12-14-3-7-23(8-4-14)10-9-22-5-1-2-6-22/h11,13-14H,1-10,12H2
InChIKeyPOXACEGBXZLRHW-UHFFFAOYSA-N
MW358.41 g/mol
LogP2.07
Rot. Bonds5

About 3-[[1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one

3-[[1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 126943483) has the molecular formula C17H25F3N4O and a molecular weight of 358.41 g/mol. Its IUPAC name is 3-[[1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID126943483
Molecular FormulaC17H25F3N4O
Molecular Weight358.41 g/mol
Exact Mass358.20
IUPAC Name3-[[1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)ncn1CC1CCN(CCN2CCCC2)CC1
InChIInChI=1S/C17H25F3N4O/c18-17(19,20)15-11-16(25)24(13-21-15)12-14-3-7-23(8-4-14)10-9-22-5-1-2-6-22/h11,13-14H,1-10,12H2
InChIKeyPOXACEGBXZLRHW-UHFFFAOYSA-N
XLogP2.07
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 126943483) is 3-[[1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is O=c1cc(C(F)(F)F)ncn1CC1CCN(CCN2CCCC2)CC1.
What is the InChIKey of 3-[[1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is POXACEGBXZLRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4O/c18-17(19,20)15-11-16(25)24(13-21-15)12-14-3-7-23(8-4-14)10-9-22-5-1-2-6-22/h11,13-14H,1-10,12H2.
What are the key properties of 3-[[1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
3-[[1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 358.41 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).