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

C17H22FN3OS — CID 125141904

IUPAC(1R)-1-(4-fluorophenyl)-2-[(2R)-1-[(1S)-1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]pyrrolidin-2-yl]ethanol
SMILESCc1nnc([C@H](C)N2CCC[C@@H]2C[C@@H](O)c2ccc(F)cc2)s1
InChIInChI=1S/C17H22FN3OS/c1-11(17-20-19-12(2)23-17)21-9-3-4-15(21)10-16(22)13-5-7-14(18)8-6-13/h5-8,11,15-16,22H,3-4,9-10H2,1-2H3/t11-,15+,16+/m0/s1
InChIKeyODDNUMRKQILRFW-IUIKQTSFSA-N
MW335.45 g/mol
LogP3.63
Rot. Bonds5

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

(1R)-1-(4-fluorophenyl)-2-[(2R)-1-[(1S)-1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]pyrrolidin-2-yl]ethanol (PubChem CID 125141904) has the molecular formula C17H22FN3OS and a molecular weight of 335.45 g/mol. Its IUPAC name is (1R)-1-(4-fluorophenyl)-2-[(2R)-1-[(1S)-1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]pyrrolidin-2-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-(4-fluorophenyl)-2-[(2R)-1-[(1S)-1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]pyrrolidin-2-yl]ethanol
PubChem CID125141904
Molecular FormulaC17H22FN3OS
Molecular Weight335.45 g/mol
Exact Mass335.15
IUPAC Name(1R)-1-(4-fluorophenyl)-2-[(2R)-1-[(1S)-1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]pyrrolidin-2-yl]ethanol
SMILESCc1nnc([C@H](C)N2CCC[C@@H]2C[C@@H](O)c2ccc(F)cc2)s1
InChIInChI=1S/C17H22FN3OS/c1-11(17-20-19-12(2)23-17)21-9-3-4-15(21)10-16(22)13-5-7-14(18)8-6-13/h5-8,11,15-16,22H,3-4,9-10H2,1-2H3/t11-,15+,16+/m0/s1
InChIKeyODDNUMRKQILRFW-IUIKQTSFSA-N
XLogP3.63
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-fluorophenyl)-2-[(2R)-1-[(1S)-1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]pyrrolidin-2-yl]ethanol?
The IUPAC name of (1R)-1-(4-fluorophenyl)-2-[(2R)-1-[(1S)-1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]pyrrolidin-2-yl]ethanol (CID 125141904) is (1R)-1-(4-fluorophenyl)-2-[(2R)-1-[(1S)-1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]pyrrolidin-2-yl]ethanol.
What is the SMILES notation for (1R)-1-(4-fluorophenyl)-2-[(2R)-1-[(1S)-1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]pyrrolidin-2-yl]ethanol?
The canonical SMILES for (1R)-1-(4-fluorophenyl)-2-[(2R)-1-[(1S)-1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]pyrrolidin-2-yl]ethanol is Cc1nnc([C@H](C)N2CCC[C@@H]2C[C@@H](O)c2ccc(F)cc2)s1.
What is the InChIKey of (1R)-1-(4-fluorophenyl)-2-[(2R)-1-[(1S)-1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]pyrrolidin-2-yl]ethanol?
The InChIKey is ODDNUMRKQILRFW-IUIKQTSFSA-N. The full InChI is InChI=1S/C17H22FN3OS/c1-11(17-20-19-12(2)23-17)21-9-3-4-15(21)10-16(22)13-5-7-14(18)8-6-13/h5-8,11,15-16,22H,3-4,9-10H2,1-2H3/t11-,15+,16+/m0/s1.
What are the key properties of (1R)-1-(4-fluorophenyl)-2-[(2R)-1-[(1S)-1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]pyrrolidin-2-yl]ethanol?
(1R)-1-(4-fluorophenyl)-2-[(2R)-1-[(1S)-1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]pyrrolidin-2-yl]ethanol has a molecular weight of 335.45 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-fluorophenyl)-2-[(2R)-1-[(1S)-1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]pyrrolidin-2-yl]ethanol is sourced from PubChem (CID 125141904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).