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

C29H30F7NO5S — CID 118217875

IUPAC4-[(3R)-3-(4-ethylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESCCc1ccc(S(=O)(=O)[C@@]2(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)CCN(C(=O)C3CCC(C(=O)O)CC3)C2)cc1
InChIInChI=1S/C29H30F7NO5S/c1-2-18-3-13-23(14-4-18)43(41,42)26(15-16-37(17-26)24(38)19-5-7-20(8-6-19)25(39)40)21-9-11-22(12-10-21)27(30,28(31,32)33)29(34,35)36/h3-4,9-14,19-20H,2,5-8,15-17H2,1H3,(H,39,40)/t19?,20?,26-/m0/s1
InChIKeyLABVKPUHHCCTTJ-SALGDXJJSA-N
MW637.61 g/mol
LogP6.33
Rot. Bonds7

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

4-[(3R)-3-(4-ethylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 118217875) has the molecular formula C29H30F7NO5S and a molecular weight of 637.61 g/mol. Its IUPAC name is 4-[(3R)-3-(4-ethylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3R)-3-(4-ethylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID118217875
Molecular FormulaC29H30F7NO5S
Molecular Weight637.61 g/mol
Exact Mass637.17
IUPAC Name4-[(3R)-3-(4-ethylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESCCc1ccc(S(=O)(=O)[C@@]2(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)CCN(C(=O)C3CCC(C(=O)O)CC3)C2)cc1
InChIInChI=1S/C29H30F7NO5S/c1-2-18-3-13-23(14-4-18)43(41,42)26(15-16-37(17-26)24(38)19-5-7-20(8-6-19)25(39)40)21-9-11-22(12-10-21)27(30,28(31,32)33)29(34,35)36/h3-4,9-14,19-20H,2,5-8,15-17H2,1H3,(H,39,40)/t19?,20?,26-/m0/s1
InChIKeyLABVKPUHHCCTTJ-SALGDXJJSA-N
XLogP6.33
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.61
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(4-ethylphenyl)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-[(3R)-3-(4-ethylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (CID 118217875) is 4-[(3R)-3-(4-ethylphenyl)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-[(3R)-3-(4-ethylphenyl)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-[(3R)-3-(4-ethylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid is CCc1ccc(S(=O)(=O)[C@@]2(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)CCN(C(=O)C3CCC(C(=O)O)CC3)C2)cc1.
What is the InChIKey of 4-[(3R)-3-(4-ethylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is LABVKPUHHCCTTJ-SALGDXJJSA-N. The full InChI is InChI=1S/C29H30F7NO5S/c1-2-18-3-13-23(14-4-18)43(41,42)26(15-16-37(17-26)24(38)19-5-7-20(8-6-19)25(39)40)21-9-11-22(12-10-21)27(30,28(31,32)33)29(34,35)36/h3-4,9-14,19-20H,2,5-8,15-17H2,1H3,(H,39,40)/t19?,20?,26-/m0/s1.
What are the key properties of 4-[(3R)-3-(4-ethylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
4-[(3R)-3-(4-ethylphenyl)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 637.61 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(4-ethylphenyl)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 118217875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).