4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid

C27H29F4NO6S — CID 118207917

About 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid

4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 118207917) has the molecular formula C27H29F4NO6S and a molecular weight of 571.59 g/mol. Its IUPAC name is 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
• PubChem CID: 118207917
• Molecular Formula: C27H29F4NO6S
• Molecular Weight: 571.59 g/mol
• Exact Mass: 571.17
• IUPAC Name: 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
• SMILES: CC(O)(c1ccc([C@]2(S(=O)(=O)c3ccc(F)cc3)CCN(C(=O)C3CCC(C(=O)O)CC3)C2)cc1)C(F)(F)F
• InChI: InChI=1S/C27H29F4NO6S/c1-25(36,27(29,30)31)19-6-8-20(9-7-19)26(39(37,38)22-12-10-21(28)11-13-22)14-15-32(16-26)23(33)17-2-4-18(5-3-17)24(34)35/h6-13,17-18,36H,2-5,14-16H2,1H3,(H,34,35)/t17?,18?,25?,26-/m0/s1
• InChIKey: DPEWSBOYUOMMPB-HOCOZBKFSA-N
• XLogP: 4.39
• TPSA: 111.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.59
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (CID 118207917) is 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid is CC(O)(c1ccc([C@]2(S(=O)(=O)c3ccc(F)cc3)CCN(C(=O)C3CCC(C(=O)O)CC3)C2)cc1)C(F)(F)F.

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

The InChIKey is DPEWSBOYUOMMPB-HOCOZBKFSA-N. The full InChI is InChI=1S/C27H29F4NO6S/c1-25(36,27(29,30)31)19-6-8-20(9-7-19)26(39(37,38)22-12-10-21(28)11-13-22)14-15-32(16-26)23(33)17-2-4-18(5-3-17)24(34)35/h6-13,17-18,36H,2-5,14-16H2,1H3,(H,34,35)/t17?,18?,25?,26-/m0/s1.

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

4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 571.59 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118207917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).