4-[(3R)-3-[4-[2-(cyclobutylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid

C32H34F7NO6S — CID 118217770

About 4-[(3R)-3-[4-[2-(cyclobutylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid

4-[(3R)-3-[4-[2-(cyclobutylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 118217770) has the molecular formula C32H34F7NO6S and a molecular weight of 693.68 g/mol. Its IUPAC name is 4-[(3R)-3-[4-[2-(cyclobutylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(3R)-3-[4-[2-(cyclobutylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
• PubChem CID: 118217770
• Molecular Formula: C32H34F7NO6S
• Molecular Weight: 693.68 g/mol
• Exact Mass: 693.20
• IUPAC Name: 4-[(3R)-3-[4-[2-(cyclobutylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
• SMILES: O=C(O)C1CCC(C(=O)N2CC[C@](c3ccc(C(OCC4CCC4)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1
• InChI: InChI=1S/C32H34F7NO6S/c33-25-12-14-26(15-13-25)47(44,45)29(16-17-40(19-29)27(41)21-4-6-22(7-5-21)28(42)43)23-8-10-24(11-9-23)30(31(34,35)36,32(37,38)39)46-18-20-2-1-3-20/h8-15,20-22H,1-7,16-19H2,(H,42,43)/t21?,22?,29-/m0/s1
• InChIKey: SVXCWEQVRYRABX-NRVWMRPUSA-N
• XLogP: 6.75
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.68
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[4-[2-(cyclobutylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[(3R)-3-[4-[2-(cyclobutylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (CID 118217770) is 4-[(3R)-3-[4-[2-(cyclobutylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[(3R)-3-[4-[2-(cyclobutylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[(3R)-3-[4-[2-(cyclobutylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(C(=O)N2CC[C@](c3ccc(C(OCC4CCC4)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1.

What is the InChIKey of 4-[(3R)-3-[4-[2-(cyclobutylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?

The InChIKey is SVXCWEQVRYRABX-NRVWMRPUSA-N. The full InChI is InChI=1S/C32H34F7NO6S/c33-25-12-14-26(15-13-25)47(44,45)29(16-17-40(19-29)27(41)21-4-6-22(7-5-21)28(42)43)23-8-10-24(11-9-23)30(31(34,35)36,32(37,38)39)46-18-20-2-1-3-20/h8-15,20-22H,1-7,16-19H2,(H,42,43)/t21?,22?,29-/m0/s1.

What are the key properties of 4-[(3R)-3-[4-[2-(cyclobutylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?

4-[(3R)-3-[4-[2-(cyclobutylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 693.68 g/mol, XLogP of 6.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-3-[4-[2-(cyclobutylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118217770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).