2-pyrrolidin-3-yloxy-4-[3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one

C19H20F3N3O3 — CID 147435911

IUPAC2-pyrrolidin-3-yloxy-4-[3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one
SMILESCC(CC(=O)c1cc(=O)[nH]c(OC2CCNC2)n1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H20F3N3O3/c1-11(12-2-4-13(5-3-12)19(20,21)22)8-16(26)15-9-17(27)25-18(24-15)28-14-6-7-23-10-14/h2-5,9,11,14,23H,6-8,10H2,1H3,(H,24,25,27)
InChIKeyDVGOLMZENQTJFC-UHFFFAOYSA-N
MW395.38 g/mol
LogP2.91
Rot. Bonds6

About 2-pyrrolidin-3-yloxy-4-[3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one

2-pyrrolidin-3-yloxy-4-[3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one (PubChem CID 147435911) has the molecular formula C19H20F3N3O3 and a molecular weight of 395.38 g/mol. Its IUPAC name is 2-pyrrolidin-3-yloxy-4-[3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-pyrrolidin-3-yloxy-4-[3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one
PubChem CID147435911
Molecular FormulaC19H20F3N3O3
Molecular Weight395.38 g/mol
Exact Mass395.15
IUPAC Name2-pyrrolidin-3-yloxy-4-[3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one
SMILESCC(CC(=O)c1cc(=O)[nH]c(OC2CCNC2)n1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H20F3N3O3/c1-11(12-2-4-13(5-3-12)19(20,21)22)8-16(26)15-9-17(27)25-18(24-15)28-14-6-7-23-10-14/h2-5,9,11,14,23H,6-8,10H2,1H3,(H,24,25,27)
InChIKeyDVGOLMZENQTJFC-UHFFFAOYSA-N
XLogP2.91
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-3-yloxy-4-[3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-pyrrolidin-3-yloxy-4-[3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one (CID 147435911) is 2-pyrrolidin-3-yloxy-4-[3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-pyrrolidin-3-yloxy-4-[3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-pyrrolidin-3-yloxy-4-[3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one is CC(CC(=O)c1cc(=O)[nH]c(OC2CCNC2)n1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-pyrrolidin-3-yloxy-4-[3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one?
The InChIKey is DVGOLMZENQTJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O3/c1-11(12-2-4-13(5-3-12)19(20,21)22)8-16(26)15-9-17(27)25-18(24-15)28-14-6-7-23-10-14/h2-5,9,11,14,23H,6-8,10H2,1H3,(H,24,25,27).
What are the key properties of 2-pyrrolidin-3-yloxy-4-[3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one?
2-pyrrolidin-3-yloxy-4-[3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one has a molecular weight of 395.38 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-3-yloxy-4-[3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 147435911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).