2-[3-(1-isoquinolin-5-ylsulfonylpiperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid

C33H33F3N2O4S — CID 25270437

IUPAC2-[3-(1-isoquinolin-5-ylsulfonylpiperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(C2CCCN(S(=O)(=O)c3cccc4cnccc34)C2)c1
InChIInChI=1S/C33H33F3N2O4S/c1-21(2)15-30(32(39)40)27-17-25(22-8-10-28(11-9-22)33(34,35)36)16-26(18-27)24-6-4-14-38(20-24)43(41,42)31-7-3-5-23-19-37-13-12-29(23)31/h3,5,7-13,16-19,21,24,30H,4,6,14-15,20H2,1-2H3,(H,39,40)
InChIKeyAAXCWZCQXKJWGT-UHFFFAOYSA-N
MW610.70 g/mol
LogP7.70
Rot. Bonds8

About 2-[3-(1-isoquinolin-5-ylsulfonylpiperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid

2-[3-(1-isoquinolin-5-ylsulfonylpiperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (PubChem CID 25270437) has the molecular formula C33H33F3N2O4S and a molecular weight of 610.70 g/mol. Its IUPAC name is 2-[3-(1-isoquinolin-5-ylsulfonylpiperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-(1-isoquinolin-5-ylsulfonylpiperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
PubChem CID25270437
Molecular FormulaC33H33F3N2O4S
Molecular Weight610.70 g/mol
Exact Mass610.21
IUPAC Name2-[3-(1-isoquinolin-5-ylsulfonylpiperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(C2CCCN(S(=O)(=O)c3cccc4cnccc34)C2)c1
InChIInChI=1S/C33H33F3N2O4S/c1-21(2)15-30(32(39)40)27-17-25(22-8-10-28(11-9-22)33(34,35)36)16-26(18-27)24-6-4-14-38(20-24)43(41,42)31-7-3-5-23-19-37-13-12-29(23)31/h3,5,7-13,16-19,21,24,30H,4,6,14-15,20H2,1-2H3,(H,39,40)
InChIKeyAAXCWZCQXKJWGT-UHFFFAOYSA-N
XLogP7.70
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.70
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-isoquinolin-5-ylsulfonylpiperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The IUPAC name of 2-[3-(1-isoquinolin-5-ylsulfonylpiperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (CID 25270437) is 2-[3-(1-isoquinolin-5-ylsulfonylpiperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[3-(1-isoquinolin-5-ylsulfonylpiperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[3-(1-isoquinolin-5-ylsulfonylpiperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid is CC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(C2CCCN(S(=O)(=O)c3cccc4cnccc34)C2)c1.
What is the InChIKey of 2-[3-(1-isoquinolin-5-ylsulfonylpiperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The InChIKey is AAXCWZCQXKJWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N2O4S/c1-21(2)15-30(32(39)40)27-17-25(22-8-10-28(11-9-22)33(34,35)36)16-26(18-27)24-6-4-14-38(20-24)43(41,42)31-7-3-5-23-19-37-13-12-29(23)31/h3,5,7-13,16-19,21,24,30H,4,6,14-15,20H2,1-2H3,(H,39,40).
What are the key properties of 2-[3-(1-isoquinolin-5-ylsulfonylpiperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
2-[3-(1-isoquinolin-5-ylsulfonylpiperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid has a molecular weight of 610.70 g/mol, XLogP of 7.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-isoquinolin-5-ylsulfonylpiperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid is sourced from PubChem (CID 25270437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).