(2R,3S)-1-ethyl-N-(thiadiazol-4-ylmethyl)-2-(3,4,5-trifluorophenyl)pyrrolidin-3-amine

C15H17F3N4S — CID 129446456

IUPAC(2R,3S)-1-ethyl-N-(thiadiazol-4-ylmethyl)-2-(3,4,5-trifluorophenyl)pyrrolidin-3-amine
SMILESCCN1CC[C@H](NCc2csnn2)[C@H]1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C15H17F3N4S/c1-2-22-4-3-13(19-7-10-8-23-21-20-10)15(22)9-5-11(16)14(18)12(17)6-9/h5-6,8,13,15,19H,2-4,7H2,1H3/t13-,15+/m0/s1
InChIKeyWYFIZOCEUQNUFB-DZGCQCFKSA-N
MW342.39 g/mol
LogP2.88
Rot. Bonds5

About (2R,3S)-1-ethyl-N-(thiadiazol-4-ylmethyl)-2-(3,4,5-trifluorophenyl)pyrrolidin-3-amine

(2R,3S)-1-ethyl-N-(thiadiazol-4-ylmethyl)-2-(3,4,5-trifluorophenyl)pyrrolidin-3-amine (PubChem CID 129446456) has the molecular formula C15H17F3N4S and a molecular weight of 342.39 g/mol. Its IUPAC name is (2R,3S)-1-ethyl-N-(thiadiazol-4-ylmethyl)-2-(3,4,5-trifluorophenyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(2R,3S)-1-ethyl-N-(thiadiazol-4-ylmethyl)-2-(3,4,5-trifluorophenyl)pyrrolidin-3-amine
PubChem CID129446456
Molecular FormulaC15H17F3N4S
Molecular Weight342.39 g/mol
Exact Mass342.11
IUPAC Name(2R,3S)-1-ethyl-N-(thiadiazol-4-ylmethyl)-2-(3,4,5-trifluorophenyl)pyrrolidin-3-amine
SMILESCCN1CC[C@H](NCc2csnn2)[C@H]1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C15H17F3N4S/c1-2-22-4-3-13(19-7-10-8-23-21-20-10)15(22)9-5-11(16)14(18)12(17)6-9/h5-6,8,13,15,19H,2-4,7H2,1H3/t13-,15+/m0/s1
InChIKeyWYFIZOCEUQNUFB-DZGCQCFKSA-N
XLogP2.88
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (2R,3S)-1-ethyl-N-(thiadiazol-4-ylmethyl)-2-(3,4,5-trifluorophenyl)pyrrolidin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-ethyl-N-(thiadiazol-4-ylmethyl)-2-(3,4,5-trifluorophenyl)pyrrolidin-3-amine?
The IUPAC name of (2R,3S)-1-ethyl-N-(thiadiazol-4-ylmethyl)-2-(3,4,5-trifluorophenyl)pyrrolidin-3-amine (CID 129446456) is (2R,3S)-1-ethyl-N-(thiadiazol-4-ylmethyl)-2-(3,4,5-trifluorophenyl)pyrrolidin-3-amine.
What is the SMILES notation for (2R,3S)-1-ethyl-N-(thiadiazol-4-ylmethyl)-2-(3,4,5-trifluorophenyl)pyrrolidin-3-amine?
The canonical SMILES for (2R,3S)-1-ethyl-N-(thiadiazol-4-ylmethyl)-2-(3,4,5-trifluorophenyl)pyrrolidin-3-amine is CCN1CC[C@H](NCc2csnn2)[C@H]1c1cc(F)c(F)c(F)c1.
What is the InChIKey of (2R,3S)-1-ethyl-N-(thiadiazol-4-ylmethyl)-2-(3,4,5-trifluorophenyl)pyrrolidin-3-amine?
The InChIKey is WYFIZOCEUQNUFB-DZGCQCFKSA-N. The full InChI is InChI=1S/C15H17F3N4S/c1-2-22-4-3-13(19-7-10-8-23-21-20-10)15(22)9-5-11(16)14(18)12(17)6-9/h5-6,8,13,15,19H,2-4,7H2,1H3/t13-,15+/m0/s1.
What are the key properties of (2R,3S)-1-ethyl-N-(thiadiazol-4-ylmethyl)-2-(3,4,5-trifluorophenyl)pyrrolidin-3-amine?
(2R,3S)-1-ethyl-N-(thiadiazol-4-ylmethyl)-2-(3,4,5-trifluorophenyl)pyrrolidin-3-amine has a molecular weight of 342.39 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-ethyl-N-(thiadiazol-4-ylmethyl)-2-(3,4,5-trifluorophenyl)pyrrolidin-3-amine is sourced from PubChem (CID 129446456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).