2-pyrrolidin-2-yl-5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-thiadiazole;hydrochloride

C15H17ClF3N3S — CID 139893781

IUPAC2-pyrrolidin-2-yl-5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-thiadiazole;hydrochloride
SMILESCl.FC(F)(F)c1cccc(CCc2nnc(C3CCCN3)s2)c1
InChIInChI=1S/C15H16F3N3S.ClH/c16-15(17,18)11-4-1-3-10(9-11)6-7-13-20-21-14(22-13)12-5-2-8-19-12;/h1,3-4,9,12,19H,2,5-8H2;1H
InChIKeyYGCOEPNRXFSEBJ-UHFFFAOYSA-N
MW363.84 g/mol
LogP4.19
Rot. Bonds4

About 2-pyrrolidin-2-yl-5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-thiadiazole;hydrochloride

2-pyrrolidin-2-yl-5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-thiadiazole;hydrochloride (PubChem CID 139893781) has the molecular formula C15H17ClF3N3S and a molecular weight of 363.84 g/mol. Its IUPAC name is 2-pyrrolidin-2-yl-5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-thiadiazole;hydrochloride.

Molecular Properties

Compound Name2-pyrrolidin-2-yl-5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-thiadiazole;hydrochloride
PubChem CID139893781
Molecular FormulaC15H17ClF3N3S
Molecular Weight363.84 g/mol
Exact Mass363.08
IUPAC Name2-pyrrolidin-2-yl-5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-thiadiazole;hydrochloride
SMILESCl.FC(F)(F)c1cccc(CCc2nnc(C3CCCN3)s2)c1
InChIInChI=1S/C15H16F3N3S.ClH/c16-15(17,18)11-4-1-3-10(9-11)6-7-13-20-21-14(22-13)12-5-2-8-19-12;/h1,3-4,9,12,19H,2,5-8H2;1H
InChIKeyYGCOEPNRXFSEBJ-UHFFFAOYSA-N
XLogP4.19
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.84
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-2-yl-5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-thiadiazole;hydrochloride?
The IUPAC name of 2-pyrrolidin-2-yl-5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-thiadiazole;hydrochloride (CID 139893781) is 2-pyrrolidin-2-yl-5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-thiadiazole;hydrochloride.
What is the SMILES notation for 2-pyrrolidin-2-yl-5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-thiadiazole;hydrochloride?
The canonical SMILES for 2-pyrrolidin-2-yl-5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-thiadiazole;hydrochloride is Cl.FC(F)(F)c1cccc(CCc2nnc(C3CCCN3)s2)c1.
What is the InChIKey of 2-pyrrolidin-2-yl-5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-thiadiazole;hydrochloride?
The InChIKey is YGCOEPNRXFSEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3S.ClH/c16-15(17,18)11-4-1-3-10(9-11)6-7-13-20-21-14(22-13)12-5-2-8-19-12;/h1,3-4,9,12,19H,2,5-8H2;1H.
What are the key properties of 2-pyrrolidin-2-yl-5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-thiadiazole;hydrochloride?
2-pyrrolidin-2-yl-5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-thiadiazole;hydrochloride has a molecular weight of 363.84 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-2-yl-5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-thiadiazole;hydrochloride is sourced from PubChem (CID 139893781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).