(2S,4R)-1-(1-methylcyclopropanecarbonyl)-4-[4-(4-methylpiperidin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid

C23H29F3N2O5S — CID 160908235

IUPAC(2S,4R)-1-(1-methylcyclopropanecarbonyl)-4-[4-(4-methylpiperidin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)O)N(C(=O)C4(C)CC4)C3)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H29F3N2O5S/c1-14-5-9-27(10-6-14)15-3-4-19(17(11-15)23(24,25)26)34(32,33)16-12-18(20(29)30)28(13-16)21(31)22(2)7-8-22/h3-4,11,14,16,18H,5-10,12-13H2,1-2H3,(H,29,30)/t16-,18+/m1/s1
InChIKeySBHLIESQZUJIJM-AEFFLSMTSA-N
MW502.56 g/mol
LogP3.57
Rot. Bonds5

About (2S,4R)-1-(1-methylcyclopropanecarbonyl)-4-[4-(4-methylpiperidin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid

(2S,4R)-1-(1-methylcyclopropanecarbonyl)-4-[4-(4-methylpiperidin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 160908235) has the molecular formula C23H29F3N2O5S and a molecular weight of 502.56 g/mol. Its IUPAC name is (2S,4R)-1-(1-methylcyclopropanecarbonyl)-4-[4-(4-methylpiperidin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-(1-methylcyclopropanecarbonyl)-4-[4-(4-methylpiperidin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
PubChem CID160908235
Molecular FormulaC23H29F3N2O5S
Molecular Weight502.56 g/mol
Exact Mass502.17
IUPAC Name(2S,4R)-1-(1-methylcyclopropanecarbonyl)-4-[4-(4-methylpiperidin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)O)N(C(=O)C4(C)CC4)C3)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H29F3N2O5S/c1-14-5-9-27(10-6-14)15-3-4-19(17(11-15)23(24,25)26)34(32,33)16-12-18(20(29)30)28(13-16)21(31)22(2)7-8-22/h3-4,11,14,16,18H,5-10,12-13H2,1-2H3,(H,29,30)/t16-,18+/m1/s1
InChIKeySBHLIESQZUJIJM-AEFFLSMTSA-N
XLogP3.57
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(1-methylcyclopropanecarbonyl)-4-[4-(4-methylpiperidin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-(1-methylcyclopropanecarbonyl)-4-[4-(4-methylpiperidin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid (CID 160908235) is (2S,4R)-1-(1-methylcyclopropanecarbonyl)-4-[4-(4-methylpiperidin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-(1-methylcyclopropanecarbonyl)-4-[4-(4-methylpiperidin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-(1-methylcyclopropanecarbonyl)-4-[4-(4-methylpiperidin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid is CC1CCN(c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)O)N(C(=O)C4(C)CC4)C3)c(C(F)(F)F)c2)CC1.
What is the InChIKey of (2S,4R)-1-(1-methylcyclopropanecarbonyl)-4-[4-(4-methylpiperidin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is SBHLIESQZUJIJM-AEFFLSMTSA-N. The full InChI is InChI=1S/C23H29F3N2O5S/c1-14-5-9-27(10-6-14)15-3-4-19(17(11-15)23(24,25)26)34(32,33)16-12-18(20(29)30)28(13-16)21(31)22(2)7-8-22/h3-4,11,14,16,18H,5-10,12-13H2,1-2H3,(H,29,30)/t16-,18+/m1/s1.
What are the key properties of (2S,4R)-1-(1-methylcyclopropanecarbonyl)-4-[4-(4-methylpiperidin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
(2S,4R)-1-(1-methylcyclopropanecarbonyl)-4-[4-(4-methylpiperidin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 502.56 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(1-methylcyclopropanecarbonyl)-4-[4-(4-methylpiperidin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 160908235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).