(2S,4R)-4-hydroxy-2-(hydroxymethyl)-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide

C15H15F3N4O3S — CID 154740942

IUPAC(2S,4R)-4-hydroxy-2-(hydroxymethyl)-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1nnc(-c2ccc(C(F)(F)F)cc2)s1)N1C[C@H](O)C[C@H]1CO
InChIInChI=1S/C15H15F3N4O3S/c16-15(17,18)9-3-1-8(2-4-9)12-20-21-13(26-12)19-14(25)22-6-11(24)5-10(22)7-23/h1-4,10-11,23-24H,5-7H2,(H,19,21,25)/t10-,11+/m0/s1
InChIKeyPIKNWAVHTPQATK-WDEREUQCSA-N
MW388.37 g/mol
LogP2.18
Rot. Bonds3

About (2S,4R)-4-hydroxy-2-(hydroxymethyl)-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide

(2S,4R)-4-hydroxy-2-(hydroxymethyl)-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide (PubChem CID 154740942) has the molecular formula C15H15F3N4O3S and a molecular weight of 388.37 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-2-(hydroxymethyl)-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-2-(hydroxymethyl)-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide
PubChem CID154740942
Molecular FormulaC15H15F3N4O3S
Molecular Weight388.37 g/mol
Exact Mass388.08
IUPAC Name(2S,4R)-4-hydroxy-2-(hydroxymethyl)-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1nnc(-c2ccc(C(F)(F)F)cc2)s1)N1C[C@H](O)C[C@H]1CO
InChIInChI=1S/C15H15F3N4O3S/c16-15(17,18)9-3-1-8(2-4-9)12-20-21-13(26-12)19-14(25)22-6-11(24)5-10(22)7-23/h1-4,10-11,23-24H,5-7H2,(H,19,21,25)/t10-,11+/m0/s1
InChIKeyPIKNWAVHTPQATK-WDEREUQCSA-N
XLogP2.18
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-2-(hydroxymethyl)-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide?
The IUPAC name of (2S,4R)-4-hydroxy-2-(hydroxymethyl)-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide (CID 154740942) is (2S,4R)-4-hydroxy-2-(hydroxymethyl)-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S,4R)-4-hydroxy-2-(hydroxymethyl)-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2S,4R)-4-hydroxy-2-(hydroxymethyl)-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide is O=C(Nc1nnc(-c2ccc(C(F)(F)F)cc2)s1)N1C[C@H](O)C[C@H]1CO.
What is the InChIKey of (2S,4R)-4-hydroxy-2-(hydroxymethyl)-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide?
The InChIKey is PIKNWAVHTPQATK-WDEREUQCSA-N. The full InChI is InChI=1S/C15H15F3N4O3S/c16-15(17,18)9-3-1-8(2-4-9)12-20-21-13(26-12)19-14(25)22-6-11(24)5-10(22)7-23/h1-4,10-11,23-24H,5-7H2,(H,19,21,25)/t10-,11+/m0/s1.
What are the key properties of (2S,4R)-4-hydroxy-2-(hydroxymethyl)-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide?
(2S,4R)-4-hydroxy-2-(hydroxymethyl)-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide has a molecular weight of 388.37 g/mol, XLogP of 2.18, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-2-(hydroxymethyl)-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 154740942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).