1-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]-4-(2,3,4-trifluorophenyl)pyridin-2-one

C18H18F3NO5S — CID 158313348

IUPAC1-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]-4-(2,3,4-trifluorophenyl)pyridin-2-one
SMILESC[C@@](CCn1ccc(-c2ccc(F)c(F)c2F)cc1=O)(C(=O)CO)S(C)(=O)=O
InChIInChI=1S/C18H18F3NO5S/c1-18(14(24)10-23,28(2,26)27)6-8-22-7-5-11(9-15(22)25)12-3-4-13(19)17(21)16(12)20/h3-5,7,9,23H,6,8,10H2,1-2H3/t18-/m1/s1
InChIKeyGNYIPCBIYYCIGM-GOSISDBHSA-N
MW417.41 g/mol
LogP1.69
Rot. Bonds7

About 1-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]-4-(2,3,4-trifluorophenyl)pyridin-2-one

1-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]-4-(2,3,4-trifluorophenyl)pyridin-2-one (PubChem CID 158313348) has the molecular formula C18H18F3NO5S and a molecular weight of 417.41 g/mol. Its IUPAC name is 1-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]-4-(2,3,4-trifluorophenyl)pyridin-2-one.

Molecular Properties

Compound Name1-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]-4-(2,3,4-trifluorophenyl)pyridin-2-one
PubChem CID158313348
Molecular FormulaC18H18F3NO5S
Molecular Weight417.41 g/mol
Exact Mass417.09
IUPAC Name1-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]-4-(2,3,4-trifluorophenyl)pyridin-2-one
SMILESC[C@@](CCn1ccc(-c2ccc(F)c(F)c2F)cc1=O)(C(=O)CO)S(C)(=O)=O
InChIInChI=1S/C18H18F3NO5S/c1-18(14(24)10-23,28(2,26)27)6-8-22-7-5-11(9-15(22)25)12-3-4-13(19)17(21)16(12)20/h3-5,7,9,23H,6,8,10H2,1-2H3/t18-/m1/s1
InChIKeyGNYIPCBIYYCIGM-GOSISDBHSA-N
XLogP1.69
TPSA93.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]-4-(2,3,4-trifluorophenyl)pyridin-2-one?
The IUPAC name of 1-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]-4-(2,3,4-trifluorophenyl)pyridin-2-one (CID 158313348) is 1-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]-4-(2,3,4-trifluorophenyl)pyridin-2-one.
What is the SMILES notation for 1-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]-4-(2,3,4-trifluorophenyl)pyridin-2-one?
The canonical SMILES for 1-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]-4-(2,3,4-trifluorophenyl)pyridin-2-one is C[C@@](CCn1ccc(-c2ccc(F)c(F)c2F)cc1=O)(C(=O)CO)S(C)(=O)=O.
What is the InChIKey of 1-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]-4-(2,3,4-trifluorophenyl)pyridin-2-one?
The InChIKey is GNYIPCBIYYCIGM-GOSISDBHSA-N. The full InChI is InChI=1S/C18H18F3NO5S/c1-18(14(24)10-23,28(2,26)27)6-8-22-7-5-11(9-15(22)25)12-3-4-13(19)17(21)16(12)20/h3-5,7,9,23H,6,8,10H2,1-2H3/t18-/m1/s1.
What are the key properties of 1-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]-4-(2,3,4-trifluorophenyl)pyridin-2-one?
1-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]-4-(2,3,4-trifluorophenyl)pyridin-2-one has a molecular weight of 417.41 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]-4-(2,3,4-trifluorophenyl)pyridin-2-one is sourced from PubChem (CID 158313348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).