4-[(3S)-3-[3,5-difluoro-4-(trifluoromethyl)phenyl]butanoyl]-2-methyl-1H-pyrimidin-6-one

C16H13F5N2O2 — CID 147472684

IUPAC4-[(3S)-3-[3,5-difluoro-4-(trifluoromethyl)phenyl]butanoyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(C(=O)C[C@H](C)c2cc(F)c(C(F)(F)F)c(F)c2)cc(=O)[nH]1
InChIInChI=1S/C16H13F5N2O2/c1-7(3-13(24)12-6-14(25)23-8(2)22-12)9-4-10(17)15(11(18)5-9)16(19,20)21/h4-7H,3H2,1-2H3,(H,22,23,25)/t7-/m0/s1
InChIKeyFCBYXNCFLHTWNF-ZETCQYMHSA-N
MW360.28 g/mol
LogP3.75
Rot. Bonds4

About 4-[(3S)-3-[3,5-difluoro-4-(trifluoromethyl)phenyl]butanoyl]-2-methyl-1H-pyrimidin-6-one

4-[(3S)-3-[3,5-difluoro-4-(trifluoromethyl)phenyl]butanoyl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 147472684) has the molecular formula C16H13F5N2O2 and a molecular weight of 360.28 g/mol. Its IUPAC name is 4-[(3S)-3-[3,5-difluoro-4-(trifluoromethyl)phenyl]butanoyl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3S)-3-[3,5-difluoro-4-(trifluoromethyl)phenyl]butanoyl]-2-methyl-1H-pyrimidin-6-one
PubChem CID147472684
Molecular FormulaC16H13F5N2O2
Molecular Weight360.28 g/mol
Exact Mass360.09
IUPAC Name4-[(3S)-3-[3,5-difluoro-4-(trifluoromethyl)phenyl]butanoyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(C(=O)C[C@H](C)c2cc(F)c(C(F)(F)F)c(F)c2)cc(=O)[nH]1
InChIInChI=1S/C16H13F5N2O2/c1-7(3-13(24)12-6-14(25)23-8(2)22-12)9-4-10(17)15(11(18)5-9)16(19,20)21/h4-7H,3H2,1-2H3,(H,22,23,25)/t7-/m0/s1
InChIKeyFCBYXNCFLHTWNF-ZETCQYMHSA-N
XLogP3.75
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.28
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[3,5-difluoro-4-(trifluoromethyl)phenyl]butanoyl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3S)-3-[3,5-difluoro-4-(trifluoromethyl)phenyl]butanoyl]-2-methyl-1H-pyrimidin-6-one (CID 147472684) is 4-[(3S)-3-[3,5-difluoro-4-(trifluoromethyl)phenyl]butanoyl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3S)-3-[3,5-difluoro-4-(trifluoromethyl)phenyl]butanoyl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3S)-3-[3,5-difluoro-4-(trifluoromethyl)phenyl]butanoyl]-2-methyl-1H-pyrimidin-6-one is Cc1nc(C(=O)C[C@H](C)c2cc(F)c(C(F)(F)F)c(F)c2)cc(=O)[nH]1.
What is the InChIKey of 4-[(3S)-3-[3,5-difluoro-4-(trifluoromethyl)phenyl]butanoyl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is FCBYXNCFLHTWNF-ZETCQYMHSA-N. The full InChI is InChI=1S/C16H13F5N2O2/c1-7(3-13(24)12-6-14(25)23-8(2)22-12)9-4-10(17)15(11(18)5-9)16(19,20)21/h4-7H,3H2,1-2H3,(H,22,23,25)/t7-/m0/s1.
What are the key properties of 4-[(3S)-3-[3,5-difluoro-4-(trifluoromethyl)phenyl]butanoyl]-2-methyl-1H-pyrimidin-6-one?
4-[(3S)-3-[3,5-difluoro-4-(trifluoromethyl)phenyl]butanoyl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 360.28 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[3,5-difluoro-4-(trifluoromethyl)phenyl]butanoyl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 147472684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).