1-(4-fluorophenyl)-2-[1-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-yl]ethanol

C21H21F2N3OS — CID 133451417

IUPAC1-(4-fluorophenyl)-2-[1-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-yl]ethanol
SMILESOC(CC1CCCN1c1nnc(Cc2ccccc2F)s1)c1ccc(F)cc1
InChIInChI=1S/C21H21F2N3OS/c22-16-9-7-14(8-10-16)19(27)13-17-5-3-11-26(17)21-25-24-20(28-21)12-15-4-1-2-6-18(15)23/h1-2,4,6-10,17,19,27H,3,5,11-13H2
InChIKeyFPBAMHLGWUXSIJ-UHFFFAOYSA-N
MW401.48 g/mol
LogP4.50
Rot. Bonds6

About 1-(4-fluorophenyl)-2-[1-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-yl]ethanol

1-(4-fluorophenyl)-2-[1-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-yl]ethanol (PubChem CID 133451417) has the molecular formula C21H21F2N3OS and a molecular weight of 401.48 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[1-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-yl]ethanol.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[1-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-yl]ethanol
PubChem CID133451417
Molecular FormulaC21H21F2N3OS
Molecular Weight401.48 g/mol
Exact Mass401.14
IUPAC Name1-(4-fluorophenyl)-2-[1-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-yl]ethanol
SMILESOC(CC1CCCN1c1nnc(Cc2ccccc2F)s1)c1ccc(F)cc1
InChIInChI=1S/C21H21F2N3OS/c22-16-9-7-14(8-10-16)19(27)13-17-5-3-11-26(17)21-25-24-20(28-21)12-15-4-1-2-6-18(15)23/h1-2,4,6-10,17,19,27H,3,5,11-13H2
InChIKeyFPBAMHLGWUXSIJ-UHFFFAOYSA-N
XLogP4.50
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[1-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-yl]ethanol?
The IUPAC name of 1-(4-fluorophenyl)-2-[1-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-yl]ethanol (CID 133451417) is 1-(4-fluorophenyl)-2-[1-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-yl]ethanol.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[1-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-yl]ethanol?
The canonical SMILES for 1-(4-fluorophenyl)-2-[1-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-yl]ethanol is OC(CC1CCCN1c1nnc(Cc2ccccc2F)s1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[1-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-yl]ethanol?
The InChIKey is FPBAMHLGWUXSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3OS/c22-16-9-7-14(8-10-16)19(27)13-17-5-3-11-26(17)21-25-24-20(28-21)12-15-4-1-2-6-18(15)23/h1-2,4,6-10,17,19,27H,3,5,11-13H2.
What are the key properties of 1-(4-fluorophenyl)-2-[1-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-yl]ethanol?
1-(4-fluorophenyl)-2-[1-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-yl]ethanol has a molecular weight of 401.48 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[1-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-yl]ethanol is sourced from PubChem (CID 133451417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).