sodium (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-piperidin-1-ylsulfonyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate

C31H38FN2NaO6S — CID 24882504

IUPACsodium (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-piperidin-1-ylsulfonyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
SMILESCC(C)c1c(S(=O)(=O)N2CCCCC2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIInChI=1S/C31H39FN2O6S.Na/c1-21(2)29-31(41(39,40)33-16-7-4-8-17-33)28(22-9-5-3-6-10-22)30(23-11-13-24(32)14-12-23)34(29)18-15-25(35)19-26(36)20-27(37)38;/h3,5-6,9-14,21,25-26,35-36H,4,7-8,15-20H2,1-2H3,(H,37,38);/q;+1/p-1/t25-,26-;/m1./s1
InChIKeyDCZIYTBILZNMOD-JUJAXGASSA-M
MW608.71 g/mol
LogP0.91
Rot. Bonds12

About sodium (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-piperidin-1-ylsulfonyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate

sodium (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-piperidin-1-ylsulfonyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate (PubChem CID 24882504) has the molecular formula C31H38FN2NaO6S and a molecular weight of 608.71 g/mol. Its IUPAC name is sodium (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-piperidin-1-ylsulfonyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Namesodium (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-piperidin-1-ylsulfonyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
PubChem CID24882504
Molecular FormulaC31H38FN2NaO6S
Molecular Weight608.71 g/mol
Exact Mass608.23
IUPAC Namesodium (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-piperidin-1-ylsulfonyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
SMILESCC(C)c1c(S(=O)(=O)N2CCCCC2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIInChI=1S/C31H39FN2O6S.Na/c1-21(2)29-31(41(39,40)33-16-7-4-8-17-33)28(22-9-5-3-6-10-22)30(23-11-13-24(32)14-12-23)34(29)18-15-25(35)19-26(36)20-27(37)38;/h3,5-6,9-14,21,25-26,35-36H,4,7-8,15-20H2,1-2H3,(H,37,38);/q;+1/p-1/t25-,26-;/m1./s1
InChIKeyDCZIYTBILZNMOD-JUJAXGASSA-M
XLogP0.91
TPSA122.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.71
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze sodium (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-piperidin-1-ylsulfonyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-piperidin-1-ylsulfonyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of sodium (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-piperidin-1-ylsulfonyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate (CID 24882504) is sodium (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-piperidin-1-ylsulfonyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate.
What is the SMILES notation for sodium (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-piperidin-1-ylsulfonyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for sodium (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-piperidin-1-ylsulfonyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate is CC(C)c1c(S(=O)(=O)N2CCCCC2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+].
What is the InChIKey of sodium (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-piperidin-1-ylsulfonyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?
The InChIKey is DCZIYTBILZNMOD-JUJAXGASSA-M. The full InChI is InChI=1S/C31H39FN2O6S.Na/c1-21(2)29-31(41(39,40)33-16-7-4-8-17-33)28(22-9-5-3-6-10-22)30(23-11-13-24(32)14-12-23)34(29)18-15-25(35)19-26(36)20-27(37)38;/h3,5-6,9-14,21,25-26,35-36H,4,7-8,15-20H2,1-2H3,(H,37,38);/q;+1/p-1/t25-,26-;/m1./s1.
What are the key properties of sodium (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-piperidin-1-ylsulfonyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?
sodium (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-piperidin-1-ylsulfonyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate has a molecular weight of 608.71 g/mol, XLogP of 0.91, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-piperidin-1-ylsulfonyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 24882504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).