4-[3-[3-(3-cyanophenyl)phenyl]sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid

C34H29F7N2O5S — CID 118217890

About 4-[3-[3-(3-cyanophenyl)phenyl]sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid

4-[3-[3-(3-cyanophenyl)phenyl]sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 118217890) has the molecular formula C34H29F7N2O5S and a molecular weight of 710.67 g/mol. Its IUPAC name is 4-[3-[3-(3-cyanophenyl)phenyl]sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[3-(3-cyanophenyl)phenyl]sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
• PubChem CID: 118217890
• Molecular Formula: C34H29F7N2O5S
• Molecular Weight: 710.67 g/mol
• Exact Mass: 710.17
• IUPAC Name: 4-[3-[3-(3-cyanophenyl)phenyl]sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
• SMILES: N#Cc1cccc(-c2cccc(S(=O)(=O)C3(c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4)CCN(C(=O)C4CCC(C(=O)O)CC4)C3)c2)c1
• InChI: InChI=1S/C34H29F7N2O5S/c35-32(33(36,37)38,34(39,40)41)27-13-11-26(12-14-27)31(15-16-43(20-31)29(44)22-7-9-23(10-8-22)30(45)46)49(47,48)28-6-2-5-25(18-28)24-4-1-3-21(17-24)19-42/h1-6,11-14,17-18,22-23H,7-10,15-16,20H2,(H,45,46)
• InChIKey: XEFURQLMAOKIDI-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 115.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.67
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(3-cyanophenyl)phenyl]sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[3-[3-(3-cyanophenyl)phenyl]sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (CID 118217890) is 4-[3-[3-(3-cyanophenyl)phenyl]sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[3-[3-(3-cyanophenyl)phenyl]sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[3-[3-(3-cyanophenyl)phenyl]sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid is N#Cc1cccc(-c2cccc(S(=O)(=O)C3(c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4)CCN(C(=O)C4CCC(C(=O)O)CC4)C3)c2)c1.

What is the InChIKey of 4-[3-[3-(3-cyanophenyl)phenyl]sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?

The InChIKey is XEFURQLMAOKIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F7N2O5S/c35-32(33(36,37)38,34(39,40)41)27-13-11-26(12-14-27)31(15-16-43(20-31)29(44)22-7-9-23(10-8-22)30(45)46)49(47,48)28-6-2-5-25(18-28)24-4-1-3-21(17-24)19-42/h1-6,11-14,17-18,22-23H,7-10,15-16,20H2,(H,45,46).

What are the key properties of 4-[3-[3-(3-cyanophenyl)phenyl]sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?

4-[3-[3-(3-cyanophenyl)phenyl]sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 710.67 g/mol, XLogP of 7.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-(3-cyanophenyl)phenyl]sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118217890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).