2-(imidazol-1-ylmethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide

C12H13F3N6OS — CID 45230984

IUPAC2-(imidazol-1-ylmethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1nnc(C(F)(F)F)s1)N1CCCC1Cn1ccnc1
InChIInChI=1S/C12H13F3N6OS/c13-12(14,15)9-18-19-10(23-9)17-11(22)21-4-1-2-8(21)6-20-5-3-16-7-20/h3,5,7-8H,1-2,4,6H2,(H,17,19,22)
InChIKeyUGEQQMFKDXQCTJ-UHFFFAOYSA-N
MW346.34 g/mol
LogP2.45
Rot. Bonds3

About 2-(imidazol-1-ylmethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide

2-(imidazol-1-ylmethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide (PubChem CID 45230984) has the molecular formula C12H13F3N6OS and a molecular weight of 346.34 g/mol. Its IUPAC name is 2-(imidazol-1-ylmethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-(imidazol-1-ylmethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide
PubChem CID45230984
Molecular FormulaC12H13F3N6OS
Molecular Weight346.34 g/mol
Exact Mass346.08
IUPAC Name2-(imidazol-1-ylmethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1nnc(C(F)(F)F)s1)N1CCCC1Cn1ccnc1
InChIInChI=1S/C12H13F3N6OS/c13-12(14,15)9-18-19-10(23-9)17-11(22)21-4-1-2-8(21)6-20-5-3-16-7-20/h3,5,7-8H,1-2,4,6H2,(H,17,19,22)
InChIKeyUGEQQMFKDXQCTJ-UHFFFAOYSA-N
XLogP2.45
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(imidazol-1-ylmethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide?
The IUPAC name of 2-(imidazol-1-ylmethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide (CID 45230984) is 2-(imidazol-1-ylmethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 2-(imidazol-1-ylmethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for 2-(imidazol-1-ylmethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide is O=C(Nc1nnc(C(F)(F)F)s1)N1CCCC1Cn1ccnc1.
What is the InChIKey of 2-(imidazol-1-ylmethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide?
The InChIKey is UGEQQMFKDXQCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N6OS/c13-12(14,15)9-18-19-10(23-9)17-11(22)21-4-1-2-8(21)6-20-5-3-16-7-20/h3,5,7-8H,1-2,4,6H2,(H,17,19,22).
What are the key properties of 2-(imidazol-1-ylmethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide?
2-(imidazol-1-ylmethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide has a molecular weight of 346.34 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(imidazol-1-ylmethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 45230984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).