4-[(3R)-3-cyclopropyl-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-2-phenyl-1H-pyrimidin-6-one

C23H18F4N2O3 — CID 161049158

IUPAC4-[(3R)-3-cyclopropyl-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-2-phenyl-1H-pyrimidin-6-one
SMILESO=C(C[C@@H](c1ccc(OC(F)(F)F)c(F)c1)C1CC1)c1cc(=O)[nH]c(-c2ccccc2)n1
InChIInChI=1S/C23H18F4N2O3/c24-17-10-15(8-9-20(17)32-23(25,26)27)16(13-6-7-13)11-19(30)18-12-21(31)29-22(28-18)14-4-2-1-3-5-14/h1-5,8-10,12-13,16H,6-7,11H2,(H,28,29,31)/t16-/m1/s1
InChIKeyUBWZEJZBWWLTCR-MRXNPFEDSA-N
MW446.40 g/mol
LogP5.24
Rot. Bonds7

About 4-[(3R)-3-cyclopropyl-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-2-phenyl-1H-pyrimidin-6-one

4-[(3R)-3-cyclopropyl-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-2-phenyl-1H-pyrimidin-6-one (PubChem CID 161049158) has the molecular formula C23H18F4N2O3 and a molecular weight of 446.40 g/mol. Its IUPAC name is 4-[(3R)-3-cyclopropyl-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-2-phenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3R)-3-cyclopropyl-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-2-phenyl-1H-pyrimidin-6-one
PubChem CID161049158
Molecular FormulaC23H18F4N2O3
Molecular Weight446.40 g/mol
Exact Mass446.13
IUPAC Name4-[(3R)-3-cyclopropyl-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-2-phenyl-1H-pyrimidin-6-one
SMILESO=C(C[C@@H](c1ccc(OC(F)(F)F)c(F)c1)C1CC1)c1cc(=O)[nH]c(-c2ccccc2)n1
InChIInChI=1S/C23H18F4N2O3/c24-17-10-15(8-9-20(17)32-23(25,26)27)16(13-6-7-13)11-19(30)18-12-21(31)29-22(28-18)14-4-2-1-3-5-14/h1-5,8-10,12-13,16H,6-7,11H2,(H,28,29,31)/t16-/m1/s1
InChIKeyUBWZEJZBWWLTCR-MRXNPFEDSA-N
XLogP5.24
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.40
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-cyclopropyl-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-2-phenyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3R)-3-cyclopropyl-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-2-phenyl-1H-pyrimidin-6-one (CID 161049158) is 4-[(3R)-3-cyclopropyl-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-2-phenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3R)-3-cyclopropyl-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-2-phenyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3R)-3-cyclopropyl-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-2-phenyl-1H-pyrimidin-6-one is O=C(C[C@@H](c1ccc(OC(F)(F)F)c(F)c1)C1CC1)c1cc(=O)[nH]c(-c2ccccc2)n1.
What is the InChIKey of 4-[(3R)-3-cyclopropyl-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-2-phenyl-1H-pyrimidin-6-one?
The InChIKey is UBWZEJZBWWLTCR-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H18F4N2O3/c24-17-10-15(8-9-20(17)32-23(25,26)27)16(13-6-7-13)11-19(30)18-12-21(31)29-22(28-18)14-4-2-1-3-5-14/h1-5,8-10,12-13,16H,6-7,11H2,(H,28,29,31)/t16-/m1/s1.
What are the key properties of 4-[(3R)-3-cyclopropyl-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-2-phenyl-1H-pyrimidin-6-one?
4-[(3R)-3-cyclopropyl-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-2-phenyl-1H-pyrimidin-6-one has a molecular weight of 446.40 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-cyclopropyl-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-2-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 161049158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).