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

C30H30F7NO5S — CID 118208158

IUPAC4-[(3R)-3-(4-cyclopropylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(C4CC4)cc3)C2)CC1
InChIInChI=1S/C30H30F7NO5S/c31-28(29(32,33)34,30(35,36)37)23-11-9-22(10-12-23)27(44(42,43)24-13-7-19(8-14-24)18-1-2-18)15-16-38(17-27)25(39)20-3-5-21(6-4-20)26(40)41/h7-14,18,20-21H,1-6,15-17H2,(H,40,41)/t20?,21?,27-/m0/s1
InChIKeyGHGHIBNLISRAEE-HTLZXYJSSA-N
MW649.63 g/mol
LogP6.65
Rot. Bonds7

About 4-[(3R)-3-(4-cyclopropylphenyl)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-cyclopropylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 118208158) has the molecular formula C30H30F7NO5S and a molecular weight of 649.63 g/mol. Its IUPAC name is 4-[(3R)-3-(4-cyclopropylphenyl)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-cyclopropylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID118208158
Molecular FormulaC30H30F7NO5S
Molecular Weight649.63 g/mol
Exact Mass649.17
IUPAC Name4-[(3R)-3-(4-cyclopropylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(C4CC4)cc3)C2)CC1
InChIInChI=1S/C30H30F7NO5S/c31-28(29(32,33)34,30(35,36)37)23-11-9-22(10-12-23)27(44(42,43)24-13-7-19(8-14-24)18-1-2-18)15-16-38(17-27)25(39)20-3-5-21(6-4-20)26(40)41/h7-14,18,20-21H,1-6,15-17H2,(H,40,41)/t20?,21?,27-/m0/s1
InChIKeyGHGHIBNLISRAEE-HTLZXYJSSA-N
XLogP6.65
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.63
LogP ≤ 56.65
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-cyclopropylphenyl)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-cyclopropylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (CID 118208158) is 4-[(3R)-3-(4-cyclopropylphenyl)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-cyclopropylphenyl)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-cyclopropylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(C4CC4)cc3)C2)CC1.
What is the InChIKey of 4-[(3R)-3-(4-cyclopropylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is GHGHIBNLISRAEE-HTLZXYJSSA-N. The full InChI is InChI=1S/C30H30F7NO5S/c31-28(29(32,33)34,30(35,36)37)23-11-9-22(10-12-23)27(44(42,43)24-13-7-19(8-14-24)18-1-2-18)15-16-38(17-27)25(39)20-3-5-21(6-4-20)26(40)41/h7-14,18,20-21H,1-6,15-17H2,(H,40,41)/t20?,21?,27-/m0/s1.
What are the key properties of 4-[(3R)-3-(4-cyclopropylphenyl)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-cyclopropylphenyl)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 649.63 g/mol, XLogP of 6.65, 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-cyclopropylphenyl)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 118208158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).