4-[[5-[[4-[5-(2-fluoro-5-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-6-methyl-2-pyridinyl]sulfanyl]benzoic acid

C34H39FN4O4S — CID 69494118

IUPAC4-[[5-[[4-[5-(2-fluoro-5-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-6-methyl-2-pyridinyl]sulfanyl]benzoic acid
SMILESCc1ccc(F)c(C2CN(C3CCOCC3)C(=O)N2C2CCN(Cc3ccc(Sc4ccc(C(=O)O)cc4)nc3C)CC2)c1
InChIInChI=1S/C34H39FN4O4S/c1-22-3-9-30(35)29(19-22)31-21-38(26-13-17-43-18-14-26)34(42)39(31)27-11-15-37(16-12-27)20-25-6-10-32(36-23(25)2)44-28-7-4-24(5-8-28)33(40)41/h3-10,19,26-27,31H,11-18,20-21H2,1-2H3,(H,40,41)
InChIKeyJDFIRITVKJSZEA-UHFFFAOYSA-N
MW618.78 g/mol
LogP6.31
Rot. Bonds8

About 4-[[5-[[4-[5-(2-fluoro-5-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-6-methyl-2-pyridinyl]sulfanyl]benzoic acid

4-[[5-[[4-[5-(2-fluoro-5-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-6-methyl-2-pyridinyl]sulfanyl]benzoic acid (PubChem CID 69494118) has the molecular formula C34H39FN4O4S and a molecular weight of 618.78 g/mol. Its IUPAC name is 4-[[5-[[4-[5-(2-fluoro-5-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-6-methyl-2-pyridinyl]sulfanyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-[[4-[5-(2-fluoro-5-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-6-methyl-2-pyridinyl]sulfanyl]benzoic acid
PubChem CID69494118
Molecular FormulaC34H39FN4O4S
Molecular Weight618.78 g/mol
Exact Mass618.27
IUPAC Name4-[[5-[[4-[5-(2-fluoro-5-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-6-methyl-2-pyridinyl]sulfanyl]benzoic acid
SMILESCc1ccc(F)c(C2CN(C3CCOCC3)C(=O)N2C2CCN(Cc3ccc(Sc4ccc(C(=O)O)cc4)nc3C)CC2)c1
InChIInChI=1S/C34H39FN4O4S/c1-22-3-9-30(35)29(19-22)31-21-38(26-13-17-43-18-14-26)34(42)39(31)27-11-15-37(16-12-27)20-25-6-10-32(36-23(25)2)44-28-7-4-24(5-8-28)33(40)41/h3-10,19,26-27,31H,11-18,20-21H2,1-2H3,(H,40,41)
InChIKeyJDFIRITVKJSZEA-UHFFFAOYSA-N
XLogP6.31
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.78
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[5-[[4-[5-(2-fluoro-5-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-6-methyl-2-pyridinyl]sulfanyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[4-[5-(2-fluoro-5-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-6-methyl-2-pyridinyl]sulfanyl]benzoic acid?
The IUPAC name of 4-[[5-[[4-[5-(2-fluoro-5-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-6-methyl-2-pyridinyl]sulfanyl]benzoic acid (CID 69494118) is 4-[[5-[[4-[5-(2-fluoro-5-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-6-methyl-2-pyridinyl]sulfanyl]benzoic acid.
What is the SMILES notation for 4-[[5-[[4-[5-(2-fluoro-5-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-6-methyl-2-pyridinyl]sulfanyl]benzoic acid?
The canonical SMILES for 4-[[5-[[4-[5-(2-fluoro-5-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-6-methyl-2-pyridinyl]sulfanyl]benzoic acid is Cc1ccc(F)c(C2CN(C3CCOCC3)C(=O)N2C2CCN(Cc3ccc(Sc4ccc(C(=O)O)cc4)nc3C)CC2)c1.
What is the InChIKey of 4-[[5-[[4-[5-(2-fluoro-5-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-6-methyl-2-pyridinyl]sulfanyl]benzoic acid?
The InChIKey is JDFIRITVKJSZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FN4O4S/c1-22-3-9-30(35)29(19-22)31-21-38(26-13-17-43-18-14-26)34(42)39(31)27-11-15-37(16-12-27)20-25-6-10-32(36-23(25)2)44-28-7-4-24(5-8-28)33(40)41/h3-10,19,26-27,31H,11-18,20-21H2,1-2H3,(H,40,41).
What are the key properties of 4-[[5-[[4-[5-(2-fluoro-5-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-6-methyl-2-pyridinyl]sulfanyl]benzoic acid?
4-[[5-[[4-[5-(2-fluoro-5-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-6-methyl-2-pyridinyl]sulfanyl]benzoic acid has a molecular weight of 618.78 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[4-[5-(2-fluoro-5-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-6-methyl-2-pyridinyl]sulfanyl]benzoic acid is sourced from PubChem (CID 69494118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).