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

C35H35F2N5O5S — CID 57394530

IUPAC2,4-difluoro-5-[(4R)-3-[1-[[2-methyl-6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide
SMILESCc1nc(Oc2ccc(S(C)(=O)=O)cc2)ccc1CN1CCC(N2C(=O)N(c3cc(C(N)=O)c(F)cc3F)C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C35H35F2N5O5S/c1-22-24(8-13-33(39-22)47-26-9-11-27(12-10-26)48(2,45)46)20-40-16-14-25(15-17-40)42-32(23-6-4-3-5-7-23)21-41(35(42)44)31-18-28(34(38)43)29(36)19-30(31)37/h3-13,18-19,25,32H,14-17,20-21H2,1-2H3,(H2,38,43)/t32-/m0/s1
InChIKeyCTGSOWJIAUEWCB-YTTGMZPUSA-N
MW675.76 g/mol
LogP5.61
Rot. Bonds9

About 2,4-difluoro-5-[(4R)-3-[1-[[2-methyl-6-(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-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide (PubChem CID 57394530) has the molecular formula C35H35F2N5O5S and a molecular weight of 675.76 g/mol. Its IUPAC name is 2,4-difluoro-5-[(4R)-3-[1-[[2-methyl-6-(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-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide
PubChem CID57394530
Molecular FormulaC35H35F2N5O5S
Molecular Weight675.76 g/mol
Exact Mass675.23
IUPAC Name2,4-difluoro-5-[(4R)-3-[1-[[2-methyl-6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide
SMILESCc1nc(Oc2ccc(S(C)(=O)=O)cc2)ccc1CN1CCC(N2C(=O)N(c3cc(C(N)=O)c(F)cc3F)C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C35H35F2N5O5S/c1-22-24(8-13-33(39-22)47-26-9-11-27(12-10-26)48(2,45)46)20-40-16-14-25(15-17-40)42-32(23-6-4-3-5-7-23)21-41(35(42)44)31-18-28(34(38)43)29(36)19-30(31)37/h3-13,18-19,25,32H,14-17,20-21H2,1-2H3,(H2,38,43)/t32-/m0/s1
InChIKeyCTGSOWJIAUEWCB-YTTGMZPUSA-N
XLogP5.61
TPSA126.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.76
LogP ≤ 55.61
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-(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-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide (CID 57394530) is 2,4-difluoro-5-[(4R)-3-[1-[[2-methyl-6-(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-(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-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide is Cc1nc(Oc2ccc(S(C)(=O)=O)cc2)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-[[2-methyl-6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide?
The InChIKey is CTGSOWJIAUEWCB-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H35F2N5O5S/c1-22-24(8-13-33(39-22)47-26-9-11-27(12-10-26)48(2,45)46)20-40-16-14-25(15-17-40)42-32(23-6-4-3-5-7-23)21-41(35(42)44)31-18-28(34(38)43)29(36)19-30(31)37/h3-13,18-19,25,32H,14-17,20-21H2,1-2H3,(H2,38,43)/t32-/m0/s1.
What are the key properties of 2,4-difluoro-5-[(4R)-3-[1-[[2-methyl-6-(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-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide has a molecular weight of 675.76 g/mol, XLogP of 5.61, 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-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide is sourced from PubChem (CID 57394530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).