5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-3-fluoro-1-(piperidin-4-ylmethyl)pyridin-2-one

C32H33F3N4O4S — CID 134202106

IUPAC5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-3-fluoro-1-(piperidin-4-ylmethyl)pyridin-2-one
SMILESCc1cc(-c2cc(F)c(=O)n(CC3CCNCC3)c2)nc(S(=O)(=O)CCC(OCc2ccc(F)cc2F)c2ccccc2)n1
InChIInChI=1S/C32H33F3N4O4S/c1-21-15-29(25-16-28(35)31(40)39(19-25)18-22-9-12-36-13-10-22)38-32(37-21)44(41,42)14-11-30(23-5-3-2-4-6-23)43-20-24-7-8-26(33)17-27(24)34/h2-8,15-17,19,22,30,36H,9-14,18,20H2,1H3
InChIKeyXEHIBRMULZKORN-UHFFFAOYSA-N
MW626.70 g/mol
LogP5.15
Rot. Bonds11

About 5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-3-fluoro-1-(piperidin-4-ylmethyl)pyridin-2-one

5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-3-fluoro-1-(piperidin-4-ylmethyl)pyridin-2-one (PubChem CID 134202106) has the molecular formula C32H33F3N4O4S and a molecular weight of 626.70 g/mol. Its IUPAC name is 5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-3-fluoro-1-(piperidin-4-ylmethyl)pyridin-2-one.

Molecular Properties

Compound Name5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-3-fluoro-1-(piperidin-4-ylmethyl)pyridin-2-one
PubChem CID134202106
Molecular FormulaC32H33F3N4O4S
Molecular Weight626.70 g/mol
Exact Mass626.22
IUPAC Name5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-3-fluoro-1-(piperidin-4-ylmethyl)pyridin-2-one
SMILESCc1cc(-c2cc(F)c(=O)n(CC3CCNCC3)c2)nc(S(=O)(=O)CCC(OCc2ccc(F)cc2F)c2ccccc2)n1
InChIInChI=1S/C32H33F3N4O4S/c1-21-15-29(25-16-28(35)31(40)39(19-25)18-22-9-12-36-13-10-22)38-32(37-21)44(41,42)14-11-30(23-5-3-2-4-6-23)43-20-24-7-8-26(33)17-27(24)34/h2-8,15-17,19,22,30,36H,9-14,18,20H2,1H3
InChIKeyXEHIBRMULZKORN-UHFFFAOYSA-N
XLogP5.15
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.70
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-3-fluoro-1-(piperidin-4-ylmethyl)pyridin-2-one?
The IUPAC name of 5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-3-fluoro-1-(piperidin-4-ylmethyl)pyridin-2-one (CID 134202106) is 5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-3-fluoro-1-(piperidin-4-ylmethyl)pyridin-2-one.
What is the SMILES notation for 5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-3-fluoro-1-(piperidin-4-ylmethyl)pyridin-2-one?
The canonical SMILES for 5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-3-fluoro-1-(piperidin-4-ylmethyl)pyridin-2-one is Cc1cc(-c2cc(F)c(=O)n(CC3CCNCC3)c2)nc(S(=O)(=O)CCC(OCc2ccc(F)cc2F)c2ccccc2)n1.
What is the InChIKey of 5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-3-fluoro-1-(piperidin-4-ylmethyl)pyridin-2-one?
The InChIKey is XEHIBRMULZKORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N4O4S/c1-21-15-29(25-16-28(35)31(40)39(19-25)18-22-9-12-36-13-10-22)38-32(37-21)44(41,42)14-11-30(23-5-3-2-4-6-23)43-20-24-7-8-26(33)17-27(24)34/h2-8,15-17,19,22,30,36H,9-14,18,20H2,1H3.
What are the key properties of 5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-3-fluoro-1-(piperidin-4-ylmethyl)pyridin-2-one?
5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-3-fluoro-1-(piperidin-4-ylmethyl)pyridin-2-one has a molecular weight of 626.70 g/mol, XLogP of 5.15, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-3-fluoro-1-(piperidin-4-ylmethyl)pyridin-2-one is sourced from PubChem (CID 134202106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).