6-[1-[2-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione

C18H18F3N3O3 — CID 154845324

IUPAC6-[1-[2-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione
SMILESCC(C(=O)N1CCC(c2cc(=O)[nH]c(=O)[nH]2)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H18F3N3O3/c1-10(11-3-2-4-13(7-11)18(19,20)21)16(26)24-6-5-12(9-24)14-8-15(25)23-17(27)22-14/h2-4,7-8,10,12H,5-6,9H2,1H3,(H2,22,23,25,27)
InChIKeyPKPCZVVVIJWBDC-UHFFFAOYSA-N
MW381.35 g/mol
LogP2.20
Rot. Bonds3

About 6-[1-[2-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione

6-[1-[2-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione (PubChem CID 154845324) has the molecular formula C18H18F3N3O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is 6-[1-[2-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[1-[2-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione
PubChem CID154845324
Molecular FormulaC18H18F3N3O3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Name6-[1-[2-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione
SMILESCC(C(=O)N1CCC(c2cc(=O)[nH]c(=O)[nH]2)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H18F3N3O3/c1-10(11-3-2-4-13(7-11)18(19,20)21)16(26)24-6-5-12(9-24)14-8-15(25)23-17(27)22-14/h2-4,7-8,10,12H,5-6,9H2,1H3,(H2,22,23,25,27)
InChIKeyPKPCZVVVIJWBDC-UHFFFAOYSA-N
XLogP2.20
TPSA86.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-[1-[2-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione with MolForge

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Related Compounds

3-[1-oxo-1-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-2-yl]benzonitrile
CID 167935858
2-(3-methoxyphenyl)-1-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 138015038
2-cyclopropyl-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 82085380
4-propan-2-ylcyclohexan-1-one;2-[3-(trifluoromethyl)phenyl]propanoic acid
CID 123669891
2-(3-fluorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 111561844
1-(4-hydroxypiperidin-1-yl)-2-[3-(trifluoromethyl)phenyl]butan-1-one
CID 111969635
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 111561047
1-[3-(methylamino)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]butan-1-one
CID 119491462
1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
CID 120996972
3-hydroxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxamide
CID 110894959
(4-propan-2-ylpiperidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 21025548
1-[[2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]carbamoyl]piperidine-3-carboxylic acid
CID 122000122

Frequently Asked Questions

What is the IUPAC name of 6-[1-[2-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[1-[2-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione (CID 154845324) is 6-[1-[2-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[1-[2-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[1-[2-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione is CC(C(=O)N1CCC(c2cc(=O)[nH]c(=O)[nH]2)C1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-[1-[2-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is PKPCZVVVIJWBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3/c1-10(11-3-2-4-13(7-11)18(19,20)21)16(26)24-6-5-12(9-24)14-8-15(25)23-17(27)22-14/h2-4,7-8,10,12H,5-6,9H2,1H3,(H2,22,23,25,27).
What are the key properties of 6-[1-[2-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione?
6-[1-[2-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 381.35 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[2-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 154845324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).