2,4-difluoro-5-[(4R)-3-[1-[[2-methyl-6-(2-methyl-4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide

C36H37F2N5O5S — CID 57391011

IUPAC2,4-difluoro-5-[(4R)-3-[1-[[2-methyl-6-(2-methyl-4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide
SMILESCc1cc(S(C)(=O)=O)ccc1Oc1ccc(CN2CCC(N3C(=O)N(c4cc(C(N)=O)c(F)cc4F)C[C@H]3c3ccccc3)CC2)c(C)n1
InChIInChI=1S/C36H37F2N5O5S/c1-22-17-27(49(3,46)47)10-11-33(22)48-34-12-9-25(23(2)40-34)20-41-15-13-26(14-16-41)43-32(24-7-5-4-6-8-24)21-42(36(43)45)31-18-28(35(39)44)29(37)19-30(31)38/h4-12,17-19,26,32H,13-16,20-21H2,1-3H3,(H2,39,44)/t32-/m0/s1
InChIKeyVFGLXGJPGPVDQK-YTTGMZPUSA-N
MW689.79 g/mol
LogP5.92
Rot. Bonds9

About 2,4-difluoro-5-[(4R)-3-[1-[[2-methyl-6-(2-methyl-4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide

2,4-difluoro-5-[(4R)-3-[1-[[2-methyl-6-(2-methyl-4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide (PubChem CID 57391011) has the molecular formula C36H37F2N5O5S and a molecular weight of 689.79 g/mol. Its IUPAC name is 2,4-difluoro-5-[(4R)-3-[1-[[2-methyl-6-(2-methyl-4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide.

Molecular Properties

Compound Name2,4-difluoro-5-[(4R)-3-[1-[[2-methyl-6-(2-methyl-4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide
PubChem CID57391011
Molecular FormulaC36H37F2N5O5S
Molecular Weight689.79 g/mol
Exact Mass689.25
IUPAC Name2,4-difluoro-5-[(4R)-3-[1-[[2-methyl-6-(2-methyl-4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide
SMILESCc1cc(S(C)(=O)=O)ccc1Oc1ccc(CN2CCC(N3C(=O)N(c4cc(C(N)=O)c(F)cc4F)C[C@H]3c3ccccc3)CC2)c(C)n1
InChIInChI=1S/C36H37F2N5O5S/c1-22-17-27(49(3,46)47)10-11-33(22)48-34-12-9-25(23(2)40-34)20-41-15-13-26(14-16-41)43-32(24-7-5-4-6-8-24)21-42(36(43)45)31-18-28(35(39)44)29(37)19-30(31)38/h4-12,17-19,26,32H,13-16,20-21H2,1-3H3,(H2,39,44)/t32-/m0/s1
InChIKeyVFGLXGJPGPVDQK-YTTGMZPUSA-N
XLogP5.92
TPSA126.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.79
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-[(4R)-3-[1-[[2-methyl-6-(2-methyl-4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide?
The IUPAC name of 2,4-difluoro-5-[(4R)-3-[1-[[2-methyl-6-(2-methyl-4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide (CID 57391011) is 2,4-difluoro-5-[(4R)-3-[1-[[2-methyl-6-(2-methyl-4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide.
What is the SMILES notation for 2,4-difluoro-5-[(4R)-3-[1-[[2-methyl-6-(2-methyl-4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide?
The canonical SMILES for 2,4-difluoro-5-[(4R)-3-[1-[[2-methyl-6-(2-methyl-4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide is Cc1cc(S(C)(=O)=O)ccc1Oc1ccc(CN2CCC(N3C(=O)N(c4cc(C(N)=O)c(F)cc4F)C[C@H]3c3ccccc3)CC2)c(C)n1.
What is the InChIKey of 2,4-difluoro-5-[(4R)-3-[1-[[2-methyl-6-(2-methyl-4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide?
The InChIKey is VFGLXGJPGPVDQK-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H37F2N5O5S/c1-22-17-27(49(3,46)47)10-11-33(22)48-34-12-9-25(23(2)40-34)20-41-15-13-26(14-16-41)43-32(24-7-5-4-6-8-24)21-42(36(43)45)31-18-28(35(39)44)29(37)19-30(31)38/h4-12,17-19,26,32H,13-16,20-21H2,1-3H3,(H2,39,44)/t32-/m0/s1.
What are the key properties of 2,4-difluoro-5-[(4R)-3-[1-[[2-methyl-6-(2-methyl-4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide?
2,4-difluoro-5-[(4R)-3-[1-[[2-methyl-6-(2-methyl-4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide has a molecular weight of 689.79 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-[(4R)-3-[1-[[2-methyl-6-(2-methyl-4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide is sourced from PubChem (CID 57391011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).