(2S)-2-[[(4-fluorophenyl)-hydroxymethyl]amino]-2-[3-[5-(trifluoromethyl)-1H-indol-3-yl]-1,2,4-oxadiazol-5-yl]ethanol

C20H16F4N4O3 — CID 137313454

IUPAC(2S)-2-[[(4-fluorophenyl)-hydroxymethyl]amino]-2-[3-[5-(trifluoromethyl)-1H-indol-3-yl]-1,2,4-oxadiazol-5-yl]ethanol
SMILESOC[C@H](NC(O)c1ccc(F)cc1)c1nc(-c2c[nH]c3ccc(C(F)(F)F)cc23)no1
InChIInChI=1S/C20H16F4N4O3/c21-12-4-1-10(2-5-12)18(30)26-16(9-29)19-27-17(28-31-19)14-8-25-15-6-3-11(7-13(14)15)20(22,23)24/h1-8,16,18,25-26,29-30H,9H2/t16-,18?/m0/s1
InChIKeyZUNDAHDTPSJCKY-ATNAJCNCSA-N
MW436.37 g/mol
LogP3.69
Rot. Bonds6

About (2S)-2-[[(4-fluorophenyl)-hydroxymethyl]amino]-2-[3-[5-(trifluoromethyl)-1H-indol-3-yl]-1,2,4-oxadiazol-5-yl]ethanol

(2S)-2-[[(4-fluorophenyl)-hydroxymethyl]amino]-2-[3-[5-(trifluoromethyl)-1H-indol-3-yl]-1,2,4-oxadiazol-5-yl]ethanol (PubChem CID 137313454) has the molecular formula C20H16F4N4O3 and a molecular weight of 436.37 g/mol. Its IUPAC name is (2S)-2-[[(4-fluorophenyl)-hydroxymethyl]amino]-2-[3-[5-(trifluoromethyl)-1H-indol-3-yl]-1,2,4-oxadiazol-5-yl]ethanol.

Molecular Properties

Compound Name(2S)-2-[[(4-fluorophenyl)-hydroxymethyl]amino]-2-[3-[5-(trifluoromethyl)-1H-indol-3-yl]-1,2,4-oxadiazol-5-yl]ethanol
PubChem CID137313454
Molecular FormulaC20H16F4N4O3
Molecular Weight436.37 g/mol
Exact Mass436.12
IUPAC Name(2S)-2-[[(4-fluorophenyl)-hydroxymethyl]amino]-2-[3-[5-(trifluoromethyl)-1H-indol-3-yl]-1,2,4-oxadiazol-5-yl]ethanol
SMILESOC[C@H](NC(O)c1ccc(F)cc1)c1nc(-c2c[nH]c3ccc(C(F)(F)F)cc23)no1
InChIInChI=1S/C20H16F4N4O3/c21-12-4-1-10(2-5-12)18(30)26-16(9-29)19-27-17(28-31-19)14-8-25-15-6-3-11(7-13(14)15)20(22,23)24/h1-8,16,18,25-26,29-30H,9H2/t16-,18?/m0/s1
InChIKeyZUNDAHDTPSJCKY-ATNAJCNCSA-N
XLogP3.69
TPSA107.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.37
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4-fluorophenyl)-hydroxymethyl]amino]-2-[3-[5-(trifluoromethyl)-1H-indol-3-yl]-1,2,4-oxadiazol-5-yl]ethanol?
The IUPAC name of (2S)-2-[[(4-fluorophenyl)-hydroxymethyl]amino]-2-[3-[5-(trifluoromethyl)-1H-indol-3-yl]-1,2,4-oxadiazol-5-yl]ethanol (CID 137313454) is (2S)-2-[[(4-fluorophenyl)-hydroxymethyl]amino]-2-[3-[5-(trifluoromethyl)-1H-indol-3-yl]-1,2,4-oxadiazol-5-yl]ethanol.
What is the SMILES notation for (2S)-2-[[(4-fluorophenyl)-hydroxymethyl]amino]-2-[3-[5-(trifluoromethyl)-1H-indol-3-yl]-1,2,4-oxadiazol-5-yl]ethanol?
The canonical SMILES for (2S)-2-[[(4-fluorophenyl)-hydroxymethyl]amino]-2-[3-[5-(trifluoromethyl)-1H-indol-3-yl]-1,2,4-oxadiazol-5-yl]ethanol is OC[C@H](NC(O)c1ccc(F)cc1)c1nc(-c2c[nH]c3ccc(C(F)(F)F)cc23)no1.
What is the InChIKey of (2S)-2-[[(4-fluorophenyl)-hydroxymethyl]amino]-2-[3-[5-(trifluoromethyl)-1H-indol-3-yl]-1,2,4-oxadiazol-5-yl]ethanol?
The InChIKey is ZUNDAHDTPSJCKY-ATNAJCNCSA-N. The full InChI is InChI=1S/C20H16F4N4O3/c21-12-4-1-10(2-5-12)18(30)26-16(9-29)19-27-17(28-31-19)14-8-25-15-6-3-11(7-13(14)15)20(22,23)24/h1-8,16,18,25-26,29-30H,9H2/t16-,18?/m0/s1.
What are the key properties of (2S)-2-[[(4-fluorophenyl)-hydroxymethyl]amino]-2-[3-[5-(trifluoromethyl)-1H-indol-3-yl]-1,2,4-oxadiazol-5-yl]ethanol?
(2S)-2-[[(4-fluorophenyl)-hydroxymethyl]amino]-2-[3-[5-(trifluoromethyl)-1H-indol-3-yl]-1,2,4-oxadiazol-5-yl]ethanol has a molecular weight of 436.37 g/mol, XLogP of 3.69, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4-fluorophenyl)-hydroxymethyl]amino]-2-[3-[5-(trifluoromethyl)-1H-indol-3-yl]-1,2,4-oxadiazol-5-yl]ethanol is sourced from PubChem (CID 137313454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).