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

C19H18F3N3O5S — CID 166725245

IUPAC(2S)-1-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)O)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H18F3N3O5S/c20-19(21,22)12-3-1-4-14(11-12)24-18(28)23-13-6-8-15(9-7-13)31(29,30)25-10-2-5-16(25)17(26)27/h1,3-4,6-9,11,16H,2,5,10H2,(H,26,27)(H2,23,24,28)/t16-/m0/s1
InChIKeyCPVNHEGWJPQDFN-INIZCTEOSA-N
MW457.43 g/mol
LogP3.59
Rot. Bonds5

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

(2S)-1-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 166725245) has the molecular formula C19H18F3N3O5S and a molecular weight of 457.43 g/mol. Its IUPAC name is (2S)-1-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidine-2-carboxylic acid
PubChem CID166725245
Molecular FormulaC19H18F3N3O5S
Molecular Weight457.43 g/mol
Exact Mass457.09
IUPAC Name(2S)-1-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)O)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H18F3N3O5S/c20-19(21,22)12-3-1-4-14(11-12)24-18(28)23-13-6-8-15(9-7-13)31(29,30)25-10-2-5-16(25)17(26)27/h1,3-4,6-9,11,16H,2,5,10H2,(H,26,27)(H2,23,24,28)/t16-/m0/s1
InChIKeyCPVNHEGWJPQDFN-INIZCTEOSA-N
XLogP3.59
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.43
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[4-[[3-methyl-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 166725231
(2R)-1-(4-chlorophenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 1487039
(2R)-1-(4-methoxyphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 41024699
1-(4-ethoxyphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 16644597
N-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 3652452
(2S)-1-[4-[(4-hydroxyphenyl)carbamoylamino]phenyl]sulfonyl-N-[4-(trifluoromethyl)phenyl]piperidine-2-carboxamide
CID 139524558
(2R)-1-(4-acetamidophenyl)sulfonylpiperidine-2-carboxylic acid
CID 7058609
(2S)-1-(4-acetamidophenyl)sulfonylpiperidine-2-carboxylic acid
CID 7058607
(2R)-1-(2-chlorophenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 1487050
1-[4-(4-methylpiperidin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108992236
(2R,3R)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 122105471
methyl 1-methyl-4-[(2R)-2-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 95063573

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidine-2-carboxylic acid (CID 166725245) is (2S)-1-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidine-2-carboxylic acid is O=C(Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)O)cc1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S)-1-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is CPVNHEGWJPQDFN-INIZCTEOSA-N. The full InChI is InChI=1S/C19H18F3N3O5S/c20-19(21,22)12-3-1-4-14(11-12)24-18(28)23-13-6-8-15(9-7-13)31(29,30)25-10-2-5-16(25)17(26)27/h1,3-4,6-9,11,16H,2,5,10H2,(H,26,27)(H2,23,24,28)/t16-/m0/s1.
What are the key properties of (2S)-1-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidine-2-carboxylic acid?
(2S)-1-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 457.43 g/mol, XLogP of 3.59, 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-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 166725245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).