(2S,3S)-2-[3-[4-(3-cyclohexylpropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]hexan-3-ol

C24H33F3N2O3 — CID 121266362

IUPAC(2S,3S)-2-[3-[4-(3-cyclohexylpropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]hexan-3-ol
SMILESCCC[C@H](O)[C@H](C)c1nc(-c2ccc(OCCCC3CCCCC3)c(C(F)(F)F)c2)no1
InChIInChI=1S/C24H33F3N2O3/c1-3-8-20(30)16(2)23-28-22(29-32-23)18-12-13-21(19(15-18)24(25,26)27)31-14-7-11-17-9-5-4-6-10-17/h12-13,15-17,20,30H,3-11,14H2,1-2H3/t16-,20-/m0/s1
InChIKeyYIONBVYERYPNDJ-JXFKEZNVSA-N
MW454.53 g/mol
LogP6.76
Rot. Bonds10

About (2S,3S)-2-[3-[4-(3-cyclohexylpropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]hexan-3-ol

(2S,3S)-2-[3-[4-(3-cyclohexylpropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]hexan-3-ol (PubChem CID 121266362) has the molecular formula C24H33F3N2O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is (2S,3S)-2-[3-[4-(3-cyclohexylpropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]hexan-3-ol.

Molecular Properties

Compound Name(2S,3S)-2-[3-[4-(3-cyclohexylpropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]hexan-3-ol
PubChem CID121266362
Molecular FormulaC24H33F3N2O3
Molecular Weight454.53 g/mol
Exact Mass454.24
IUPAC Name(2S,3S)-2-[3-[4-(3-cyclohexylpropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]hexan-3-ol
SMILESCCC[C@H](O)[C@H](C)c1nc(-c2ccc(OCCCC3CCCCC3)c(C(F)(F)F)c2)no1
InChIInChI=1S/C24H33F3N2O3/c1-3-8-20(30)16(2)23-28-22(29-32-23)18-12-13-21(19(15-18)24(25,26)27)31-14-7-11-17-9-5-4-6-10-17/h12-13,15-17,20,30H,3-11,14H2,1-2H3/t16-,20-/m0/s1
InChIKeyYIONBVYERYPNDJ-JXFKEZNVSA-N
XLogP6.76
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[3-[4-(3-cyclohexylpropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]hexan-3-ol?
The IUPAC name of (2S,3S)-2-[3-[4-(3-cyclohexylpropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]hexan-3-ol (CID 121266362) is (2S,3S)-2-[3-[4-(3-cyclohexylpropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]hexan-3-ol.
What is the SMILES notation for (2S,3S)-2-[3-[4-(3-cyclohexylpropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]hexan-3-ol?
The canonical SMILES for (2S,3S)-2-[3-[4-(3-cyclohexylpropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]hexan-3-ol is CCC[C@H](O)[C@H](C)c1nc(-c2ccc(OCCCC3CCCCC3)c(C(F)(F)F)c2)no1.
What is the InChIKey of (2S,3S)-2-[3-[4-(3-cyclohexylpropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]hexan-3-ol?
The InChIKey is YIONBVYERYPNDJ-JXFKEZNVSA-N. The full InChI is InChI=1S/C24H33F3N2O3/c1-3-8-20(30)16(2)23-28-22(29-32-23)18-12-13-21(19(15-18)24(25,26)27)31-14-7-11-17-9-5-4-6-10-17/h12-13,15-17,20,30H,3-11,14H2,1-2H3/t16-,20-/m0/s1.
What are the key properties of (2S,3S)-2-[3-[4-(3-cyclohexylpropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]hexan-3-ol?
(2S,3S)-2-[3-[4-(3-cyclohexylpropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]hexan-3-ol has a molecular weight of 454.53 g/mol, XLogP of 6.76, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[3-[4-(3-cyclohexylpropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]hexan-3-ol is sourced from PubChem (CID 121266362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).