2-(propan-2-yloxymethyl)-5-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one

C20H22F3N3O3 — CID 158100816

IUPAC2-(propan-2-yloxymethyl)-5-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one
SMILESCC(C)OCc1ncc(C(=O)N2CCC(c3ccccc3C(F)(F)F)C2)c(=O)[nH]1
InChIInChI=1S/C20H22F3N3O3/c1-12(2)29-11-17-24-9-15(18(27)25-17)19(28)26-8-7-13(10-26)14-5-3-4-6-16(14)20(21,22)23/h3-6,9,12-13H,7-8,10-11H2,1-2H3,(H,24,25,27)
InChIKeyFPFQNBBYEBRKQD-UHFFFAOYSA-N
MW409.41 g/mol
LogP3.34
Rot. Bonds5

About 2-(propan-2-yloxymethyl)-5-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one

2-(propan-2-yloxymethyl)-5-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one (PubChem CID 158100816) has the molecular formula C20H22F3N3O3 and a molecular weight of 409.41 g/mol. Its IUPAC name is 2-(propan-2-yloxymethyl)-5-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(propan-2-yloxymethyl)-5-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one
PubChem CID158100816
Molecular FormulaC20H22F3N3O3
Molecular Weight409.41 g/mol
Exact Mass409.16
IUPAC Name2-(propan-2-yloxymethyl)-5-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one
SMILESCC(C)OCc1ncc(C(=O)N2CCC(c3ccccc3C(F)(F)F)C2)c(=O)[nH]1
InChIInChI=1S/C20H22F3N3O3/c1-12(2)29-11-17-24-9-15(18(27)25-17)19(28)26-8-7-13(10-26)14-5-3-4-6-16(14)20(21,22)23/h3-6,9,12-13H,7-8,10-11H2,1-2H3,(H,24,25,27)
InChIKeyFPFQNBBYEBRKQD-UHFFFAOYSA-N
XLogP3.34
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3R)-3-(2-chlorophenyl)pyrrolidine-1-carbonyl]-2-cyclopropyl-1H-pyrimidin-6-one
CID 126435275
4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[(2S)-1-hydroxypropan-2-yl]piperidine-1-carboxamide
CID 15948364
2-(phenoxymethyl)-5-[(3R)-3-propoxypiperidine-1-carbonyl]-1H-pyrimidin-6-one
CID 97120908
1-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 146145502
5-[(3R,4R)-3-hydroxy-4-propan-2-yloxypyrrolidine-1-carbonyl]-2-(phenoxymethyl)-1H-pyrimidin-6-one
CID 133112085
4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]piperidine-1-carboxamide
CID 15947153
2-[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]acetic acid
CID 58838376
[5-cyclopropyl-1-[1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 58838464
[5-cyclopropyl-1-[1-[4-(dimethylamino)piperidine-1-carbonyl]piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 15948707
methyl 2-[[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carbonyl]amino]benzoate
CID 67434969
4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-2,2-dimethyl-4-oxobutanoic acid
CID 58838406
2-[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-2-methylpropanamide
CID 15948015

Frequently Asked Questions

What is the IUPAC name of 2-(propan-2-yloxymethyl)-5-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-(propan-2-yloxymethyl)-5-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one (CID 158100816) is 2-(propan-2-yloxymethyl)-5-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(propan-2-yloxymethyl)-5-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-(propan-2-yloxymethyl)-5-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one is CC(C)OCc1ncc(C(=O)N2CCC(c3ccccc3C(F)(F)F)C2)c(=O)[nH]1.
What is the InChIKey of 2-(propan-2-yloxymethyl)-5-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one?
The InChIKey is FPFQNBBYEBRKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O3/c1-12(2)29-11-17-24-9-15(18(27)25-17)19(28)26-8-7-13(10-26)14-5-3-4-6-16(14)20(21,22)23/h3-6,9,12-13H,7-8,10-11H2,1-2H3,(H,24,25,27).
What are the key properties of 2-(propan-2-yloxymethyl)-5-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one?
2-(propan-2-yloxymethyl)-5-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one has a molecular weight of 409.41 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propan-2-yloxymethyl)-5-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 158100816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).