[(2S)-1-hydroxy-3-[3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl] carbamate

C18H15F3N4O5 — CID 175498901

IUPAC[(2S)-1-hydroxy-3-[3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl] carbamate
SMILESNC(=O)O[C@H](CO)Cc1nc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)no1
InChIInChI=1S/C18H15F3N4O5/c19-18(20,21)11-3-6-14(23-8-11)28-12-4-1-10(2-5-12)16-24-15(30-25-16)7-13(9-26)29-17(22)27/h1-6,8,13,26H,7,9H2,(H2,22,27)/t13-/m0/s1
InChIKeyHUSOSHVOPUALQK-ZDUSSCGKSA-N
MW424.34 g/mol
LogP2.94
Rot. Bonds7

About [(2S)-1-hydroxy-3-[3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl] carbamate

[(2S)-1-hydroxy-3-[3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl] carbamate (PubChem CID 175498901) has the molecular formula C18H15F3N4O5 and a molecular weight of 424.34 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-[3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl] carbamate.

Molecular Properties

Compound Name[(2S)-1-hydroxy-3-[3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl] carbamate
PubChem CID175498901
Molecular FormulaC18H15F3N4O5
Molecular Weight424.34 g/mol
Exact Mass424.10
IUPAC Name[(2S)-1-hydroxy-3-[3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl] carbamate
SMILESNC(=O)O[C@H](CO)Cc1nc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)no1
InChIInChI=1S/C18H15F3N4O5/c19-18(20,21)11-3-6-14(23-8-11)28-12-4-1-10(2-5-12)16-24-15(30-25-16)7-13(9-26)29-17(22)27/h1-6,8,13,26H,7,9H2,(H2,22,27)/t13-/m0/s1
InChIKeyHUSOSHVOPUALQK-ZDUSSCGKSA-N
XLogP2.94
TPSA133.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.34
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxy-3-[3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl] carbamate?
The IUPAC name of [(2S)-1-hydroxy-3-[3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl] carbamate (CID 175498901) is [(2S)-1-hydroxy-3-[3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl] carbamate.
What is the SMILES notation for [(2S)-1-hydroxy-3-[3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl] carbamate?
The canonical SMILES for [(2S)-1-hydroxy-3-[3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl] carbamate is NC(=O)O[C@H](CO)Cc1nc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)no1.
What is the InChIKey of [(2S)-1-hydroxy-3-[3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl] carbamate?
The InChIKey is HUSOSHVOPUALQK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H15F3N4O5/c19-18(20,21)11-3-6-14(23-8-11)28-12-4-1-10(2-5-12)16-24-15(30-25-16)7-13(9-26)29-17(22)27/h1-6,8,13,26H,7,9H2,(H2,22,27)/t13-/m0/s1.
What are the key properties of [(2S)-1-hydroxy-3-[3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl] carbamate?
[(2S)-1-hydroxy-3-[3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl] carbamate has a molecular weight of 424.34 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-hydroxy-3-[3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl] carbamate is sourced from PubChem (CID 175498901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).