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

C35H34F3N5O5S — CID 57401496

IUPAC2,4-difluoro-5-[(4R)-3-[1-[[6-(2-fluoro-4-methylsulfonylphenoxy)-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide
SMILESCc1nc(Oc2ccc(S(C)(=O)=O)cc2F)ccc1CN1CCC(N2C(=O)N(c3cc(C(N)=O)c(F)cc3F)C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C35H34F3N5O5S/c1-21-23(8-11-33(40-21)48-32-10-9-25(16-29(32)38)49(2,46)47)19-41-14-12-24(13-15-41)43-31(22-6-4-3-5-7-22)20-42(35(43)45)30-17-26(34(39)44)27(36)18-28(30)37/h3-11,16-18,24,31H,12-15,19-20H2,1-2H3,(H2,39,44)/t31-/m0/s1
InChIKeyDGZQCHPGVIUVFH-HKBQPEDESA-N
MW693.75 g/mol
LogP5.75
Rot. Bonds9

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

2,4-difluoro-5-[(4R)-3-[1-[[6-(2-fluoro-4-methylsulfonylphenoxy)-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide (PubChem CID 57401496) has the molecular formula C35H34F3N5O5S and a molecular weight of 693.75 g/mol. Its IUPAC name is 2,4-difluoro-5-[(4R)-3-[1-[[6-(2-fluoro-4-methylsulfonylphenoxy)-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide.

Molecular Properties

Compound Name2,4-difluoro-5-[(4R)-3-[1-[[6-(2-fluoro-4-methylsulfonylphenoxy)-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide
PubChem CID57401496
Molecular FormulaC35H34F3N5O5S
Molecular Weight693.75 g/mol
Exact Mass693.22
IUPAC Name2,4-difluoro-5-[(4R)-3-[1-[[6-(2-fluoro-4-methylsulfonylphenoxy)-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide
SMILESCc1nc(Oc2ccc(S(C)(=O)=O)cc2F)ccc1CN1CCC(N2C(=O)N(c3cc(C(N)=O)c(F)cc3F)C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C35H34F3N5O5S/c1-21-23(8-11-33(40-21)48-32-10-9-25(16-29(32)38)49(2,46)47)19-41-14-12-24(13-15-41)43-31(22-6-4-3-5-7-22)20-42(35(43)45)30-17-26(34(39)44)27(36)18-28(30)37/h3-11,16-18,24,31H,12-15,19-20H2,1-2H3,(H2,39,44)/t31-/m0/s1
InChIKeyDGZQCHPGVIUVFH-HKBQPEDESA-N
XLogP5.75
TPSA126.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.75
LogP ≤ 55.75
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-[[6-(2-fluoro-4-methylsulfonylphenoxy)-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide?
The IUPAC name of 2,4-difluoro-5-[(4R)-3-[1-[[6-(2-fluoro-4-methylsulfonylphenoxy)-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide (CID 57401496) is 2,4-difluoro-5-[(4R)-3-[1-[[6-(2-fluoro-4-methylsulfonylphenoxy)-2-methyl-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-[[6-(2-fluoro-4-methylsulfonylphenoxy)-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide?
The canonical SMILES for 2,4-difluoro-5-[(4R)-3-[1-[[6-(2-fluoro-4-methylsulfonylphenoxy)-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide is Cc1nc(Oc2ccc(S(C)(=O)=O)cc2F)ccc1CN1CCC(N2C(=O)N(c3cc(C(N)=O)c(F)cc3F)C[C@H]2c2ccccc2)CC1.
What is the InChIKey of 2,4-difluoro-5-[(4R)-3-[1-[[6-(2-fluoro-4-methylsulfonylphenoxy)-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide?
The InChIKey is DGZQCHPGVIUVFH-HKBQPEDESA-N. The full InChI is InChI=1S/C35H34F3N5O5S/c1-21-23(8-11-33(40-21)48-32-10-9-25(16-29(32)38)49(2,46)47)19-41-14-12-24(13-15-41)43-31(22-6-4-3-5-7-22)20-42(35(43)45)30-17-26(34(39)44)27(36)18-28(30)37/h3-11,16-18,24,31H,12-15,19-20H2,1-2H3,(H2,39,44)/t31-/m0/s1.
What are the key properties of 2,4-difluoro-5-[(4R)-3-[1-[[6-(2-fluoro-4-methylsulfonylphenoxy)-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide?
2,4-difluoro-5-[(4R)-3-[1-[[6-(2-fluoro-4-methylsulfonylphenoxy)-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide has a molecular weight of 693.75 g/mol, XLogP of 5.75, 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-[[6-(2-fluoro-4-methylsulfonylphenoxy)-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide is sourced from PubChem (CID 57401496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).