4-[5-[4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde

C20H17F3N2O3 — CID 18446970

IUPAC4-[5-[4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde
SMILESCC[C@H](C)Oc1ccc(-c2nc(-c3ccc(C=O)cc3)no2)cc1C(F)(F)F
InChIInChI=1S/C20H17F3N2O3/c1-3-12(2)27-17-9-8-15(10-16(17)20(21,22)23)19-24-18(25-28-19)14-6-4-13(11-26)5-7-14/h4-12H,3H2,1-2H3/t12-/m0/s1
InChIKeyCDWWXNBCNZJBJL-LBPRGKRZSA-N
MW390.36 g/mol
LogP5.41
Rot. Bonds6

About 4-[5-[4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde

4-[5-[4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde (PubChem CID 18446970) has the molecular formula C20H17F3N2O3 and a molecular weight of 390.36 g/mol. Its IUPAC name is 4-[5-[4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde.

Molecular Properties

Compound Name4-[5-[4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde
PubChem CID18446970
Molecular FormulaC20H17F3N2O3
Molecular Weight390.36 g/mol
Exact Mass390.12
IUPAC Name4-[5-[4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde
SMILESCC[C@H](C)Oc1ccc(-c2nc(-c3ccc(C=O)cc3)no2)cc1C(F)(F)F
InChIInChI=1S/C20H17F3N2O3/c1-3-12(2)27-17-9-8-15(10-16(17)20(21,22)23)19-24-18(25-28-19)14-6-4-13(11-26)5-7-14/h4-12H,3H2,1-2H3/t12-/m0/s1
InChIKeyCDWWXNBCNZJBJL-LBPRGKRZSA-N
XLogP5.41
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.36
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[4-[(2S)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde
CID 18446972
(2R)-2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanal
CID 58404416
3-(2-ethoxy-3H-benzimidazol-5-yl)-5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazole
CID 59214359
4-[3-(3-bromo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzaldehyde
CID 59556690
ethyl 2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanoate
CID 76777846
ethyl (2R)-2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanoate
CID 58404479
2-methanimidoyl-5-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]aniline
CID 143554751
3-(3-methylimidazo[1,2-a]pyridin-7-yl)-5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazole
CID 59214353
6-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-amine
CID 59214236
1-[2-methyl-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethane-1,2-diol
CID 151221212
3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]pyrazin-2-amine
CID 11485347
5-[3,5-bis[3-[4-hexoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-3-[4-hexoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 59260161

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde?
The IUPAC name of 4-[5-[4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde (CID 18446970) is 4-[5-[4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde.
What is the SMILES notation for 4-[5-[4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde?
The canonical SMILES for 4-[5-[4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde is CC[C@H](C)Oc1ccc(-c2nc(-c3ccc(C=O)cc3)no2)cc1C(F)(F)F.
What is the InChIKey of 4-[5-[4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde?
The InChIKey is CDWWXNBCNZJBJL-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H17F3N2O3/c1-3-12(2)27-17-9-8-15(10-16(17)20(21,22)23)19-24-18(25-28-19)14-6-4-13(11-26)5-7-14/h4-12H,3H2,1-2H3/t12-/m0/s1.
What are the key properties of 4-[5-[4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde?
4-[5-[4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde has a molecular weight of 390.36 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde is sourced from PubChem (CID 18446970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).