(3R,5R)-7-[4-(4-fluorophenyl)-2,5-dimethyl-1-phenylpyrrol-3-yl]-3,5-dihydroxyheptanoate

C25H27FNO4- — CID 56947026

IUPAC(3R,5R)-7-[4-(4-fluorophenyl)-2,5-dimethyl-1-phenylpyrrol-3-yl]-3,5-dihydroxyheptanoate
SMILESCc1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(C)n1-c1ccccc1
InChIInChI=1S/C25H28FNO4/c1-16-23(13-12-21(28)14-22(29)15-24(30)31)25(18-8-10-19(26)11-9-18)17(2)27(16)20-6-4-3-5-7-20/h3-11,21-22,28-29H,12-15H2,1-2H3,(H,30,31)/p-1/t21-,22-/m1/s1
InChIKeyQKLXBIHSGMPUQS-FGZHOGPDSA-M
MW424.49 g/mol
LogP3.08
Rot. Bonds9

About (3R,5R)-7-[4-(4-fluorophenyl)-2,5-dimethyl-1-phenylpyrrol-3-yl]-3,5-dihydroxyheptanoate

(3R,5R)-7-[4-(4-fluorophenyl)-2,5-dimethyl-1-phenylpyrrol-3-yl]-3,5-dihydroxyheptanoate (PubChem CID 56947026) has the molecular formula C25H27FNO4- and a molecular weight of 424.49 g/mol. Its IUPAC name is (3R,5R)-7-[4-(4-fluorophenyl)-2,5-dimethyl-1-phenylpyrrol-3-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Name(3R,5R)-7-[4-(4-fluorophenyl)-2,5-dimethyl-1-phenylpyrrol-3-yl]-3,5-dihydroxyheptanoate
PubChem CID56947026
Molecular FormulaC25H27FNO4-
Molecular Weight424.49 g/mol
Exact Mass424.19
IUPAC Name(3R,5R)-7-[4-(4-fluorophenyl)-2,5-dimethyl-1-phenylpyrrol-3-yl]-3,5-dihydroxyheptanoate
SMILESCc1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(C)n1-c1ccccc1
InChIInChI=1S/C25H28FNO4/c1-16-23(13-12-21(28)14-22(29)15-24(30)31)25(18-8-10-19(26)11-9-18)17(2)27(16)20-6-4-3-5-7-20/h3-11,21-22,28-29H,12-15H2,1-2H3,(H,30,31)/p-1/t21-,22-/m1/s1
InChIKeyQKLXBIHSGMPUQS-FGZHOGPDSA-M
XLogP3.08
TPSA85.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,5R)-7-[4-(4-fluorophenyl)-2,5-dimethyl-1-phenylpyrrol-3-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 (3R,5R)-7-[4-(4-fluorophenyl)-2,5-dimethyl-1-phenylpyrrol-3-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of (3R,5R)-7-[4-(4-fluorophenyl)-2,5-dimethyl-1-phenylpyrrol-3-yl]-3,5-dihydroxyheptanoate (CID 56947026) is (3R,5R)-7-[4-(4-fluorophenyl)-2,5-dimethyl-1-phenylpyrrol-3-yl]-3,5-dihydroxyheptanoate.
What is the SMILES notation for (3R,5R)-7-[4-(4-fluorophenyl)-2,5-dimethyl-1-phenylpyrrol-3-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for (3R,5R)-7-[4-(4-fluorophenyl)-2,5-dimethyl-1-phenylpyrrol-3-yl]-3,5-dihydroxyheptanoate is Cc1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(C)n1-c1ccccc1.
What is the InChIKey of (3R,5R)-7-[4-(4-fluorophenyl)-2,5-dimethyl-1-phenylpyrrol-3-yl]-3,5-dihydroxyheptanoate?
The InChIKey is QKLXBIHSGMPUQS-FGZHOGPDSA-M. The full InChI is InChI=1S/C25H28FNO4/c1-16-23(13-12-21(28)14-22(29)15-24(30)31)25(18-8-10-19(26)11-9-18)17(2)27(16)20-6-4-3-5-7-20/h3-11,21-22,28-29H,12-15H2,1-2H3,(H,30,31)/p-1/t21-,22-/m1/s1.
What are the key properties of (3R,5R)-7-[4-(4-fluorophenyl)-2,5-dimethyl-1-phenylpyrrol-3-yl]-3,5-dihydroxyheptanoate?
(3R,5R)-7-[4-(4-fluorophenyl)-2,5-dimethyl-1-phenylpyrrol-3-yl]-3,5-dihydroxyheptanoate has a molecular weight of 424.49 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[4-(4-fluorophenyl)-2,5-dimethyl-1-phenylpyrrol-3-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 56947026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).