(3R,4R)-1-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide

C12H17F3N4OS — CID 136585608

IUPAC(3R,4R)-1-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCC(C)c1nsc(CN2C[C@H](C(N)=O)[C@@H](C(F)(F)F)C2)n1
InChIInChI=1S/C12H17F3N4OS/c1-6(2)11-17-9(21-18-11)5-19-3-7(10(16)20)8(4-19)12(13,14)15/h6-8H,3-5H2,1-2H3,(H2,16,20)/t7-,8-/m0/s1
InChIKeyYQSWMOFNSJKOQU-YUMQZZPRSA-N
MW322.36 g/mol
LogP1.76
Rot. Bonds4

About (3R,4R)-1-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide

(3R,4R)-1-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 136585608) has the molecular formula C12H17F3N4OS and a molecular weight of 322.36 g/mol. Its IUPAC name is (3R,4R)-1-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-1-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID136585608
Molecular FormulaC12H17F3N4OS
Molecular Weight322.36 g/mol
Exact Mass322.11
IUPAC Name(3R,4R)-1-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCC(C)c1nsc(CN2C[C@H](C(N)=O)[C@@H](C(F)(F)F)C2)n1
InChIInChI=1S/C12H17F3N4OS/c1-6(2)11-17-9(21-18-11)5-19-3-7(10(16)20)8(4-19)12(13,14)15/h6-8H,3-5H2,1-2H3,(H2,16,20)/t7-,8-/m0/s1
InChIKeyYQSWMOFNSJKOQU-YUMQZZPRSA-N
XLogP1.76
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-Tert-butyl-1,2,4-thiadiazol-5-yl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 133507855
(3R,4R)-1-(3-methyl-1,2,4-thiadiazol-5-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 138018740
N-(3-methyl-1,2,4-thiadiazol-5-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 154739520
1-(3-Cyclopropyl-1,2,4-thiadiazol-5-yl)-3-fluoropyrrolidine-3-carboxamide
CID 156008796
2-[4-(3-Methyl-1,2,4-thiadiazol-5-yl)-2-oxopyrrolidin-1-yl]butanamide
CID 22387221
[4-(3-Ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-pyrrolidin-3-ylmethanone
CID 119893656
[4-(3-Ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone
CID 119899809
1-(3-Tert-butyl-1,2,4-thiadiazol-5-yl)pyrrolidine-3-carboxamide
CID 133518890
(3S,4S)-4-methyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolidine-3-carboxamide
CID 136581808
N-tert-butyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolidine-3-carboxamide
CID 155799740
N-tert-butyl-1-[3-(propan-2-yl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxamide
CID 155799760
4-(Aminomethyl)-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one
CID 168659187

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-1-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 136585608) is (3R,4R)-1-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-1-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-1-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide is CC(C)c1nsc(CN2C[C@H](C(N)=O)[C@@H](C(F)(F)F)C2)n1.
What is the InChIKey of (3R,4R)-1-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is YQSWMOFNSJKOQU-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H17F3N4OS/c1-6(2)11-17-9(21-18-11)5-19-3-7(10(16)20)8(4-19)12(13,14)15/h6-8H,3-5H2,1-2H3,(H2,16,20)/t7-,8-/m0/s1.
What are the key properties of (3R,4R)-1-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
(3R,4R)-1-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 322.36 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 136585608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).