(2S)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide

C20H17F3N4O3S2 — CID 93100814

IUPAC(2S)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESO=C(Nc1nnc(-c2ccccc2)s1)[C@@H]1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H17F3N4O3S2/c21-20(22,23)14-8-4-9-15(12-14)32(29,30)27-11-5-10-16(27)17(28)24-19-26-25-18(31-19)13-6-2-1-3-7-13/h1-4,6-9,12,16H,5,10-11H2,(H,24,26,28)/t16-/m0/s1
InChIKeyXOJSWWPQUZDWRA-INIZCTEOSA-N
MW482.51 g/mol
LogP4.02
Rot. Bonds5

About (2S)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide

(2S)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 93100814) has the molecular formula C20H17F3N4O3S2 and a molecular weight of 482.51 g/mol. Its IUPAC name is (2S)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID93100814
Molecular FormulaC20H17F3N4O3S2
Molecular Weight482.51 g/mol
Exact Mass482.07
IUPAC Name(2S)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESO=C(Nc1nnc(-c2ccccc2)s1)[C@@H]1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H17F3N4O3S2/c21-20(22,23)14-8-4-9-15(12-14)32(29,30)27-11-5-10-16(27)17(28)24-19-26-25-18(31-19)13-6-2-1-3-7-13/h1-4,6-9,12,16H,5,10-11H2,(H,24,26,28)/t16-/m0/s1
InChIKeyXOJSWWPQUZDWRA-INIZCTEOSA-N
XLogP4.02
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 3652452
N-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide
CID 47026868
(2R)-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 98421946
1-(benzenesulfonyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-2-carboxamide
CID 18077763
1-(benzenesulfonyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)piperidine-2-carboxamide
CID 4877808
N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxamide
CID 42662418
(2R)-1-(4-chlorophenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 1487039
(2R,3R)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 122105471
(2S)-1-(4-chlorophenyl)sulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 93046580
(2R)-1-(4-methoxyphenyl)sulfonyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
CID 2319678
(2R)-1-(4-methoxyphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 41024699
1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 42758168

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 93100814) is (2S)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is O=C(Nc1nnc(-c2ccccc2)s1)[C@@H]1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is XOJSWWPQUZDWRA-INIZCTEOSA-N. The full InChI is InChI=1S/C20H17F3N4O3S2/c21-20(22,23)14-8-4-9-15(12-14)32(29,30)27-11-5-10-16(27)17(28)24-19-26-25-18(31-19)13-6-2-1-3-7-13/h1-4,6-9,12,16H,5,10-11H2,(H,24,26,28)/t16-/m0/s1.
What are the key properties of (2S)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
(2S)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 482.51 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 93100814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).