(3S,4R)-1-benzyl-N-(1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide

C15H15F3N4OS — CID 100726377

IUPAC(3S,4R)-1-benzyl-N-(1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1nncs1)[C@@H]1CN(Cc2ccccc2)C[C@@H]1C(F)(F)F
InChIInChI=1S/C15H15F3N4OS/c16-15(17,18)12-8-22(6-10-4-2-1-3-5-10)7-11(12)13(23)20-14-21-19-9-24-14/h1-5,9,11-12H,6-8H2,(H,20,21,23)/t11-,12+/m1/s1
InChIKeyVWTAIOFIHQZFMG-NEPJUHHUSA-N
MW356.37 g/mol
LogP2.79
Rot. Bonds4

About (3S,4R)-1-benzyl-N-(1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide

(3S,4R)-1-benzyl-N-(1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 100726377) has the molecular formula C15H15F3N4OS and a molecular weight of 356.37 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-N-(1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-N-(1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID100726377
Molecular FormulaC15H15F3N4OS
Molecular Weight356.37 g/mol
Exact Mass356.09
IUPAC Name(3S,4R)-1-benzyl-N-(1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1nncs1)[C@@H]1CN(Cc2ccccc2)C[C@@H]1C(F)(F)F
InChIInChI=1S/C15H15F3N4OS/c16-15(17,18)12-8-22(6-10-4-2-1-3-5-10)7-11(12)13(23)20-14-21-19-9-24-14/h1-5,9,11-12H,6-8H2,(H,20,21,23)/t11-,12+/m1/s1
InChIKeyVWTAIOFIHQZFMG-NEPJUHHUSA-N
XLogP2.79
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-N-(2-amino-2-oxoethyl)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120963180
(3R,4S)-1-benzyl-N-(3-methylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 124858805
(3S,4R)-1-benzyl-N-[4-(dimethylamino)-2-methylphenyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 99797997
(3S,4S)-1-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953814
(3S,4S)-1-[(3-chlorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120942836
(3S,4S)-1-[(1-phenylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120942837
1-[(3S,4S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 136583233
2-(benzylamino)-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 19164003
(3R,4S)-1-benzyl-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 124858333
(3S,4S)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045436
[(1S)-1-(3-acetamidophenyl)ethyl] (3R,4S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 124858612
(3S,4R)-1-benzyl-3-nitro-4-(trifluoromethyl)pyrrolidine
CID 51777252

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-N-(1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-1-benzyl-N-(1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 100726377) is (3S,4R)-1-benzyl-N-(1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-1-benzyl-N-(1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-1-benzyl-N-(1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide is O=C(Nc1nncs1)[C@@H]1CN(Cc2ccccc2)C[C@@H]1C(F)(F)F.
What is the InChIKey of (3S,4R)-1-benzyl-N-(1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is VWTAIOFIHQZFMG-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H15F3N4OS/c16-15(17,18)12-8-22(6-10-4-2-1-3-5-10)7-11(12)13(23)20-14-21-19-9-24-14/h1-5,9,11-12H,6-8H2,(H,20,21,23)/t11-,12+/m1/s1.
What are the key properties of (3S,4R)-1-benzyl-N-(1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
(3S,4R)-1-benzyl-N-(1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 356.37 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzyl-N-(1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 100726377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).