ethane;4-[6-[5-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-yl]butane-1,2-diol

C24H29F3N4O4 — CID 143554731

IUPACethane;4-[6-[5-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-yl]butane-1,2-diol
SMILESCC.CC.OCC(O)CCc1nc2ccc(-c3noc(-c4ccc(O)c(C(F)(F)F)c4)n3)cc2[nH]1
InChIInChI=1S/C20H17F3N4O4.2C2H6/c21-20(22,23)13-7-11(2-5-16(13)30)19-26-18(27-31-19)10-1-4-14-15(8-10)25-17(24-14)6-3-12(29)9-28;2*1-2/h1-2,4-5,7-8,12,28-30H,3,6,9H2,(H,24,25);2*1-2H3
InChIKeyRYKVHDLCRADILS-UHFFFAOYSA-N
MW494.51 g/mol
LogP5.34
Rot. Bonds6

About ethane;4-[6-[5-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-yl]butane-1,2-diol

ethane;4-[6-[5-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-yl]butane-1,2-diol (PubChem CID 143554731) has the molecular formula C24H29F3N4O4 and a molecular weight of 494.51 g/mol. Its IUPAC name is ethane;4-[6-[5-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-yl]butane-1,2-diol.

Molecular Properties

Compound Nameethane;4-[6-[5-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-yl]butane-1,2-diol
PubChem CID143554731
Molecular FormulaC24H29F3N4O4
Molecular Weight494.51 g/mol
Exact Mass494.21
IUPAC Nameethane;4-[6-[5-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-yl]butane-1,2-diol
SMILESCC.CC.OCC(O)CCc1nc2ccc(-c3noc(-c4ccc(O)c(C(F)(F)F)c4)n3)cc2[nH]1
InChIInChI=1S/C20H17F3N4O4.2C2H6/c21-20(22,23)13-7-11(2-5-16(13)30)19-26-18(27-31-19)10-1-4-14-15(8-10)25-17(24-14)6-3-12(29)9-28;2*1-2/h1-2,4-5,7-8,12,28-30H,3,6,9H2,(H,24,25);2*1-2H3
InChIKeyRYKVHDLCRADILS-UHFFFAOYSA-N
XLogP5.34
TPSA128.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.51
LogP ≤ 55.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethane;4-[6-[5-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-yl]butane-1,2-diol?
The IUPAC name of ethane;4-[6-[5-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-yl]butane-1,2-diol (CID 143554731) is ethane;4-[6-[5-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-yl]butane-1,2-diol.
What is the SMILES notation for ethane;4-[6-[5-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-yl]butane-1,2-diol?
The canonical SMILES for ethane;4-[6-[5-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-yl]butane-1,2-diol is CC.CC.OCC(O)CCc1nc2ccc(-c3noc(-c4ccc(O)c(C(F)(F)F)c4)n3)cc2[nH]1.
What is the InChIKey of ethane;4-[6-[5-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-yl]butane-1,2-diol?
The InChIKey is RYKVHDLCRADILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O4.2C2H6/c21-20(22,23)13-7-11(2-5-16(13)30)19-26-18(27-31-19)10-1-4-14-15(8-10)25-17(24-14)6-3-12(29)9-28;2*1-2/h1-2,4-5,7-8,12,28-30H,3,6,9H2,(H,24,25);2*1-2H3.
What are the key properties of ethane;4-[6-[5-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-yl]butane-1,2-diol?
ethane;4-[6-[5-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-yl]butane-1,2-diol has a molecular weight of 494.51 g/mol, XLogP of 5.34, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[6-[5-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-yl]butane-1,2-diol is sourced from PubChem (CID 143554731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).