2-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxamide

C22H20F3N5O3S — CID 42758075

IUPAC2-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxamide
SMILESCOc1ccc(-c2nnc(NC(=O)C3CCCN3C(=O)Nc3ccccc3C(F)(F)F)s2)cc1
InChIInChI=1S/C22H20F3N5O3S/c1-33-14-10-8-13(9-11-14)19-28-29-20(34-19)27-18(31)17-7-4-12-30(17)21(32)26-16-6-3-2-5-15(16)22(23,24)25/h2-3,5-6,8-11,17H,4,7,12H2,1H3,(H,26,32)(H,27,29,31)
InChIKeyIKDJSEWVOQVPAT-UHFFFAOYSA-N
MW491.50 g/mol
LogP4.87
Rot. Bonds5

About 2-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxamide

2-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxamide (PubChem CID 42758075) has the molecular formula C22H20F3N5O3S and a molecular weight of 491.50 g/mol. Its IUPAC name is 2-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name2-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxamide
PubChem CID42758075
Molecular FormulaC22H20F3N5O3S
Molecular Weight491.50 g/mol
Exact Mass491.12
IUPAC Name2-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxamide
SMILESCOc1ccc(-c2nnc(NC(=O)C3CCCN3C(=O)Nc3ccccc3C(F)(F)F)s2)cc1
InChIInChI=1S/C22H20F3N5O3S/c1-33-14-10-8-13(9-11-14)19-28-29-20(34-19)27-18(31)17-7-4-12-30(17)21(32)26-16-6-3-2-5-15(16)22(23,24)25/h2-3,5-6,8-11,17H,4,7,12H2,1H3,(H,26,32)(H,27,29,31)
InChIKeyIKDJSEWVOQVPAT-UHFFFAOYSA-N
XLogP4.87
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-N-(2-methoxyphenyl)-2-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 42758057
N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 42757770
1-N-(2,4-dimethoxyphenyl)-2-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 4272919
2-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-N-(2,4-dimethoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 42662304
2-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-N-(2,4-dimethoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 42662324
1-(2-bromobenzoyl)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 4234848
1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 4271518
methyl 2-[[2-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 110754577
(2R)-2-N-propan-2-yl-1-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 1443259
1-(3,5-dimethoxybenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
CID 42662140
1-N-(2,6-dimethylphenyl)-2-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 42758134
1-N-tert-butyl-2-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 3600547

Frequently Asked Questions

What is the IUPAC name of 2-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxamide?
The IUPAC name of 2-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxamide (CID 42758075) is 2-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for 2-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for 2-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxamide is COc1ccc(-c2nnc(NC(=O)C3CCCN3C(=O)Nc3ccccc3C(F)(F)F)s2)cc1.
What is the InChIKey of 2-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxamide?
The InChIKey is IKDJSEWVOQVPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O3S/c1-33-14-10-8-13(9-11-14)19-28-29-20(34-19)27-18(31)17-7-4-12-30(17)21(32)26-16-6-3-2-5-15(16)22(23,24)25/h2-3,5-6,8-11,17H,4,7,12H2,1H3,(H,26,32)(H,27,29,31).
What are the key properties of 2-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxamide?
2-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 491.50 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 42758075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).