2-cyclopropyl-4-[(3S)-3-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]-1H-pyrimidin-6-one

C19H19F3N2O2 — CID 147246135

IUPAC2-cyclopropyl-4-[(3S)-3-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]-1H-pyrimidin-6-one
SMILESC[C@@H](CC(=O)c1cc(=O)[nH]c(C2CC2)n1)c1ccc(CC(F)(F)F)cc1
InChIInChI=1S/C19H19F3N2O2/c1-11(13-4-2-12(3-5-13)10-19(20,21)22)8-16(25)15-9-17(26)24-18(23-15)14-6-7-14/h2-5,9,11,14H,6-8,10H2,1H3,(H,23,24,26)/t11-/m0/s1
InChIKeyCLSVBOHOWMLARD-NSHDSACASA-N
MW364.37 g/mol
LogP4.13
Rot. Bonds6

About 2-cyclopropyl-4-[(3S)-3-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]-1H-pyrimidin-6-one

2-cyclopropyl-4-[(3S)-3-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]-1H-pyrimidin-6-one (PubChem CID 147246135) has the molecular formula C19H19F3N2O2 and a molecular weight of 364.37 g/mol. Its IUPAC name is 2-cyclopropyl-4-[(3S)-3-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-cyclopropyl-4-[(3S)-3-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]-1H-pyrimidin-6-one
PubChem CID147246135
Molecular FormulaC19H19F3N2O2
Molecular Weight364.37 g/mol
Exact Mass364.14
IUPAC Name2-cyclopropyl-4-[(3S)-3-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]-1H-pyrimidin-6-one
SMILESC[C@@H](CC(=O)c1cc(=O)[nH]c(C2CC2)n1)c1ccc(CC(F)(F)F)cc1
InChIInChI=1S/C19H19F3N2O2/c1-11(13-4-2-12(3-5-13)10-19(20,21)22)8-16(25)15-9-17(26)24-18(23-15)14-6-7-14/h2-5,9,11,14H,6-8,10H2,1H3,(H,23,24,26)/t11-/m0/s1
InChIKeyCLSVBOHOWMLARD-NSHDSACASA-N
XLogP4.13
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-[(3S)-3-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-cyclopropyl-4-[(3S)-3-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]-1H-pyrimidin-6-one (CID 147246135) is 2-cyclopropyl-4-[(3S)-3-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-cyclopropyl-4-[(3S)-3-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-cyclopropyl-4-[(3S)-3-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]-1H-pyrimidin-6-one is C[C@@H](CC(=O)c1cc(=O)[nH]c(C2CC2)n1)c1ccc(CC(F)(F)F)cc1.
What is the InChIKey of 2-cyclopropyl-4-[(3S)-3-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]-1H-pyrimidin-6-one?
The InChIKey is CLSVBOHOWMLARD-NSHDSACASA-N. The full InChI is InChI=1S/C19H19F3N2O2/c1-11(13-4-2-12(3-5-13)10-19(20,21)22)8-16(25)15-9-17(26)24-18(23-15)14-6-7-14/h2-5,9,11,14H,6-8,10H2,1H3,(H,23,24,26)/t11-/m0/s1.
What are the key properties of 2-cyclopropyl-4-[(3S)-3-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]-1H-pyrimidin-6-one?
2-cyclopropyl-4-[(3S)-3-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]-1H-pyrimidin-6-one has a molecular weight of 364.37 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-[(3S)-3-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 147246135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).