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

C37H39F2N5O5S — CID 57398078

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

2,4-difluoro-5-[(4R)-3-[1-[[2-methyl-6-(4-propan-2-ylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide (PubChem CID 57398078) has the molecular formula C37H39F2N5O5S and a molecular weight of 703.81 g/mol. Its IUPAC name is 2,4-difluoro-5-[(4R)-3-[1-[[2-methyl-6-(4-propan-2-ylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide.

Molecular Properties

• Compound Name: 2,4-difluoro-5-[(4R)-3-[1-[[2-methyl-6-(4-propan-2-ylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide
• PubChem CID: 57398078
• Molecular Formula: C37H39F2N5O5S
• Molecular Weight: 703.81 g/mol
• Exact Mass: 703.26
• IUPAC Name: 2,4-difluoro-5-[(4R)-3-[1-[[2-methyl-6-(4-propan-2-ylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide
• SMILES: Cc1nc(Oc2ccc(S(=O)(=O)C(C)C)cc2)ccc1CN1CCC(N2C(=O)N(c3cc(C(N)=O)c(F)cc3F)C[C@H]2c2ccccc2)CC1
• InChI: InChI=1S/C37H39F2N5O5S/c1-23(2)50(47,48)29-12-10-28(11-13-29)49-35-14-9-26(24(3)41-35)21-42-17-15-27(16-18-42)44-34(25-7-5-4-6-8-25)22-43(37(44)46)33-19-30(36(40)45)31(38)20-32(33)39/h4-14,19-20,23,27,34H,15-18,21-22H2,1-3H3,(H2,40,45)/t34-/m0/s1
• InChIKey: JUBMAIYYXCHCGB-UMSFTDKQSA-N
• XLogP: 6.39
• TPSA: 126.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.81
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-[(4R)-3-[1-[[2-methyl-6-(4-propan-2-ylsulfonylphenoxy)-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-propan-2-ylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide (CID 57398078) is 2,4-difluoro-5-[(4R)-3-[1-[[2-methyl-6-(4-propan-2-ylsulfonylphenoxy)-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-propan-2-ylsulfonylphenoxy)-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-propan-2-ylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide is Cc1nc(Oc2ccc(S(=O)(=O)C(C)C)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-propan-2-ylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide?

The InChIKey is JUBMAIYYXCHCGB-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H39F2N5O5S/c1-23(2)50(47,48)29-12-10-28(11-13-29)49-35-14-9-26(24(3)41-35)21-42-17-15-27(16-18-42)44-34(25-7-5-4-6-8-25)22-43(37(44)46)33-19-30(36(40)45)31(38)20-32(33)39/h4-14,19-20,23,27,34H,15-18,21-22H2,1-3H3,(H2,40,45)/t34-/m0/s1.

What are the key properties of 2,4-difluoro-5-[(4R)-3-[1-[[2-methyl-6-(4-propan-2-ylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide?

2,4-difluoro-5-[(4R)-3-[1-[[2-methyl-6-(4-propan-2-ylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide has a molecular weight of 703.81 g/mol, XLogP of 6.39, 10 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-propan-2-ylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide is sourced from PubChem (CID 57398078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).