(3R,5R)-7-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate

C38H44FN2O6S- — CID 58914846

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

(3R,5R)-7-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate (PubChem CID 58914846) has the molecular formula C38H44FN2O6S- and a molecular weight of 675.84 g/mol. Its IUPAC name is (3R,5R)-7-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

• Compound Name: (3R,5R)-7-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
• PubChem CID: 58914846
• Molecular Formula: C38H44FN2O6S-
• Molecular Weight: 675.84 g/mol
• Exact Mass: 675.29
• IUPAC Name: (3R,5R)-7-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
• SMILES: CC(C)c1c(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-]
• InChI: InChI=1S/C38H45FN2O6S/c1-26(2)36-38(48(46,47)40-20-17-28(18-21-40)23-27-9-5-3-6-10-27)35(29-11-7-4-8-12-29)37(30-13-15-31(39)16-14-30)41(36)22-19-32(42)24-33(43)25-34(44)45/h3-16,26,28,32-33,42-43H,17-25H2,1-2H3,(H,44,45)/p-1/t32-,33-/m1/s1
• InChIKey: MCMLQAIONNZRDS-CZNDPXEESA-M
• XLogP: 5.37
• TPSA: 122.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.84
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?

The IUPAC name of (3R,5R)-7-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate (CID 58914846) is (3R,5R)-7-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate.

What is the SMILES notation for (3R,5R)-7-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?

The canonical SMILES for (3R,5R)-7-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate is CC(C)c1c(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].

What is the InChIKey of (3R,5R)-7-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?

The InChIKey is MCMLQAIONNZRDS-CZNDPXEESA-M. The full InChI is InChI=1S/C38H45FN2O6S/c1-26(2)36-38(48(46,47)40-20-17-28(18-21-40)23-27-9-5-3-6-10-27)35(29-11-7-4-8-12-29)37(30-13-15-31(39)16-14-30)41(36)22-19-32(42)24-33(43)25-34(44)45/h3-16,26,28,32-33,42-43H,17-25H2,1-2H3,(H,44,45)/p-1/t32-,33-/m1/s1.

What are the key properties of (3R,5R)-7-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?

(3R,5R)-7-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate has a molecular weight of 675.84 g/mol, XLogP of 5.37, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-7-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 58914846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).