2-(3,3-difluoroazetidin-1-yl)-4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one

C18H16F5N3O2 — CID 148625752

IUPAC2-(3,3-difluoroazetidin-1-yl)-4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one
SMILESC[C@@H](CC(=O)c1cc(=O)[nH]c(N2CC(F)(F)C2)n1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H16F5N3O2/c1-10(11-2-4-12(5-3-11)18(21,22)23)6-14(27)13-7-15(28)25-16(24-13)26-8-17(19,20)9-26/h2-5,7,10H,6,8-9H2,1H3,(H,24,25,28)/t10-/m0/s1
InChIKeyNHEATPPCZKQOOQ-JTQLQIEISA-N
MW401.34 g/mol
LogP3.62
Rot. Bonds5

About 2-(3,3-difluoroazetidin-1-yl)-4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one

2-(3,3-difluoroazetidin-1-yl)-4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one (PubChem CID 148625752) has the molecular formula C18H16F5N3O2 and a molecular weight of 401.34 g/mol. Its IUPAC name is 2-(3,3-difluoroazetidin-1-yl)-4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3,3-difluoroazetidin-1-yl)-4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one
PubChem CID148625752
Molecular FormulaC18H16F5N3O2
Molecular Weight401.34 g/mol
Exact Mass401.12
IUPAC Name2-(3,3-difluoroazetidin-1-yl)-4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one
SMILESC[C@@H](CC(=O)c1cc(=O)[nH]c(N2CC(F)(F)C2)n1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H16F5N3O2/c1-10(11-2-4-12(5-3-11)18(21,22)23)6-14(27)13-7-15(28)25-16(24-13)26-8-17(19,20)9-26/h2-5,7,10H,6,8-9H2,1H3,(H,24,25,28)/t10-/m0/s1
InChIKeyNHEATPPCZKQOOQ-JTQLQIEISA-N
XLogP3.62
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoroazetidin-1-yl)-4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-(3,3-difluoroazetidin-1-yl)-4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one (CID 148625752) is 2-(3,3-difluoroazetidin-1-yl)-4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3,3-difluoroazetidin-1-yl)-4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3,3-difluoroazetidin-1-yl)-4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one is C[C@@H](CC(=O)c1cc(=O)[nH]c(N2CC(F)(F)C2)n1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(3,3-difluoroazetidin-1-yl)-4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one?
The InChIKey is NHEATPPCZKQOOQ-JTQLQIEISA-N. The full InChI is InChI=1S/C18H16F5N3O2/c1-10(11-2-4-12(5-3-11)18(21,22)23)6-14(27)13-7-15(28)25-16(24-13)26-8-17(19,20)9-26/h2-5,7,10H,6,8-9H2,1H3,(H,24,25,28)/t10-/m0/s1.
What are the key properties of 2-(3,3-difluoroazetidin-1-yl)-4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one?
2-(3,3-difluoroazetidin-1-yl)-4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one has a molecular weight of 401.34 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoroazetidin-1-yl)-4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 148625752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).