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

C22H29F3N2O3 — CID 121266313

IUPAC(2S,3S)-2-[3-[4-(cyclohexylmethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]hexan-3-ol
SMILESCCC[C@H](O)[C@H](C)c1nc(-c2ccc(OCC3CCCCC3)c(C(F)(F)F)c2)no1
InChIInChI=1S/C22H29F3N2O3/c1-3-7-18(28)14(2)21-26-20(27-30-21)16-10-11-19(17(12-16)22(23,24)25)29-13-15-8-5-4-6-9-15/h10-12,14-15,18,28H,3-9,13H2,1-2H3/t14-,18-/m0/s1
InChIKeyZVCXHMRHRPGFOQ-KSSFIOAISA-N
MW426.48 g/mol
LogP5.98
Rot. Bonds8

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

(2S,3S)-2-[3-[4-(cyclohexylmethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]hexan-3-ol (PubChem CID 121266313) has the molecular formula C22H29F3N2O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is (2S,3S)-2-[3-[4-(cyclohexylmethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]hexan-3-ol.

Molecular Properties

Compound Name(2S,3S)-2-[3-[4-(cyclohexylmethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]hexan-3-ol
PubChem CID121266313
Molecular FormulaC22H29F3N2O3
Molecular Weight426.48 g/mol
Exact Mass426.21
IUPAC Name(2S,3S)-2-[3-[4-(cyclohexylmethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]hexan-3-ol
SMILESCCC[C@H](O)[C@H](C)c1nc(-c2ccc(OCC3CCCCC3)c(C(F)(F)F)c2)no1
InChIInChI=1S/C22H29F3N2O3/c1-3-7-18(28)14(2)21-26-20(27-30-21)16-10-11-19(17(12-16)22(23,24)25)29-13-15-8-5-4-6-9-15/h10-12,14-15,18,28H,3-9,13H2,1-2H3/t14-,18-/m0/s1
InChIKeyZVCXHMRHRPGFOQ-KSSFIOAISA-N
XLogP5.98
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.48
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[3-[4-(cyclohexylmethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]hexan-3-ol?
The IUPAC name of (2S,3S)-2-[3-[4-(cyclohexylmethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]hexan-3-ol (CID 121266313) is (2S,3S)-2-[3-[4-(cyclohexylmethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]hexan-3-ol.
What is the SMILES notation for (2S,3S)-2-[3-[4-(cyclohexylmethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]hexan-3-ol?
The canonical SMILES for (2S,3S)-2-[3-[4-(cyclohexylmethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]hexan-3-ol is CCC[C@H](O)[C@H](C)c1nc(-c2ccc(OCC3CCCCC3)c(C(F)(F)F)c2)no1.
What is the InChIKey of (2S,3S)-2-[3-[4-(cyclohexylmethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]hexan-3-ol?
The InChIKey is ZVCXHMRHRPGFOQ-KSSFIOAISA-N. The full InChI is InChI=1S/C22H29F3N2O3/c1-3-7-18(28)14(2)21-26-20(27-30-21)16-10-11-19(17(12-16)22(23,24)25)29-13-15-8-5-4-6-9-15/h10-12,14-15,18,28H,3-9,13H2,1-2H3/t14-,18-/m0/s1.
What are the key properties of (2S,3S)-2-[3-[4-(cyclohexylmethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]hexan-3-ol?
(2S,3S)-2-[3-[4-(cyclohexylmethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]hexan-3-ol has a molecular weight of 426.48 g/mol, XLogP of 5.98, 8 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-(cyclohexylmethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]hexan-3-ol is sourced from PubChem (CID 121266313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).