(2S)-1-[4-[[3-methyl-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidine-2-carboxylic acid

C20H20F3N3O5S — CID 166725231

IUPAC(2S)-1-[4-[[3-methyl-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESCc1cc(NC(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)O)cc2)ccc1C(F)(F)F
InChIInChI=1S/C20H20F3N3O5S/c1-12-11-14(6-9-16(12)20(21,22)23)25-19(29)24-13-4-7-15(8-5-13)32(30,31)26-10-2-3-17(26)18(27)28/h4-9,11,17H,2-3,10H2,1H3,(H,27,28)(H2,24,25,29)/t17-/m0/s1
InChIKeyVFVSRGGSUFOHTN-KRWDZBQOSA-N
MW471.46 g/mol
LogP3.90
Rot. Bonds5

About (2S)-1-[4-[[3-methyl-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidine-2-carboxylic acid

(2S)-1-[4-[[3-methyl-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 166725231) has the molecular formula C20H20F3N3O5S and a molecular weight of 471.46 g/mol. Its IUPAC name is (2S)-1-[4-[[3-methyl-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-[[3-methyl-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidine-2-carboxylic acid
PubChem CID166725231
Molecular FormulaC20H20F3N3O5S
Molecular Weight471.46 g/mol
Exact Mass471.11
IUPAC Name(2S)-1-[4-[[3-methyl-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESCc1cc(NC(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)O)cc2)ccc1C(F)(F)F
InChIInChI=1S/C20H20F3N3O5S/c1-12-11-14(6-9-16(12)20(21,22)23)25-19(29)24-13-4-7-15(8-5-13)32(30,31)26-10-2-3-17(26)18(27)28/h4-9,11,17H,2-3,10H2,1H3,(H,27,28)(H2,24,25,29)/t17-/m0/s1
InChIKeyVFVSRGGSUFOHTN-KRWDZBQOSA-N
XLogP3.90
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 166725245
(2R)-1-(4-acetamidophenyl)sulfonylpiperidine-2-carboxylic acid
CID 7058609
(2S)-1-(4-acetamidophenyl)sulfonylpiperidine-2-carboxylic acid
CID 7058607
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 2960770
(2R)-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084740
(2S)-1-(4-chlorophenyl)sulfonyl-N-(3,4-dimethylphenyl)pyrrolidine-2-carboxamide
CID 8795044
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
(2S)-1-[4-[(4-hydroxyphenyl)carbamoylamino]phenyl]sulfonyl-N-[4-(trifluoromethyl)phenyl]piperidine-2-carboxamide
CID 139524558
(2R)-1-[4-[4-(2-aminopropanoylamino)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 175362968
1-(4-methylphenyl)-3-[4-[2-(2-phenylacetyl)pyrrolidin-1-yl]sulfonylphenyl]urea
CID 146860428
(2S)-1-(4-fluorophenyl)sulfonyl-N-(4-methylphenyl)piperidine-2-carboxamide
CID 92887637
(2S)-N-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8744138

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[[3-methyl-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-[[3-methyl-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidine-2-carboxylic acid (CID 166725231) is (2S)-1-[4-[[3-methyl-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-[[3-methyl-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-[[3-methyl-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidine-2-carboxylic acid is Cc1cc(NC(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)O)cc2)ccc1C(F)(F)F.
What is the InChIKey of (2S)-1-[4-[[3-methyl-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is VFVSRGGSUFOHTN-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20F3N3O5S/c1-12-11-14(6-9-16(12)20(21,22)23)25-19(29)24-13-4-7-15(8-5-13)32(30,31)26-10-2-3-17(26)18(27)28/h4-9,11,17H,2-3,10H2,1H3,(H,27,28)(H2,24,25,29)/t17-/m0/s1.
What are the key properties of (2S)-1-[4-[[3-methyl-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidine-2-carboxylic acid?
(2S)-1-[4-[[3-methyl-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 471.46 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[[3-methyl-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 166725231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).