1-(4-chlorophenyl)-4-hydroxy-3-(hydroxymethyl)-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-one

C20H16ClF3N2O5 — CID 134343576

IUPAC1-(4-chlorophenyl)-4-hydroxy-3-(hydroxymethyl)-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-one
SMILESO=C(CC(CO)(CO)c1nc(-c2ccc(OC(F)(F)F)cc2)no1)c1ccc(Cl)cc1
InChIInChI=1S/C20H16ClF3N2O5/c21-14-5-1-12(2-6-14)16(29)9-19(10-27,11-28)18-25-17(26-31-18)13-3-7-15(8-4-13)30-20(22,23)24/h1-8,27-28H,9-11H2
InChIKeyOFGNCMONASTHIF-UHFFFAOYSA-N
MW456.80 g/mol
LogP3.78
Rot. Bonds8

About 1-(4-chlorophenyl)-4-hydroxy-3-(hydroxymethyl)-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-one

1-(4-chlorophenyl)-4-hydroxy-3-(hydroxymethyl)-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-one (PubChem CID 134343576) has the molecular formula C20H16ClF3N2O5 and a molecular weight of 456.80 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-hydroxy-3-(hydroxymethyl)-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-hydroxy-3-(hydroxymethyl)-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-one
PubChem CID134343576
Molecular FormulaC20H16ClF3N2O5
Molecular Weight456.80 g/mol
Exact Mass456.07
IUPAC Name1-(4-chlorophenyl)-4-hydroxy-3-(hydroxymethyl)-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-one
SMILESO=C(CC(CO)(CO)c1nc(-c2ccc(OC(F)(F)F)cc2)no1)c1ccc(Cl)cc1
InChIInChI=1S/C20H16ClF3N2O5/c21-14-5-1-12(2-6-14)16(29)9-19(10-27,11-28)18-25-17(26-31-18)13-3-7-15(8-4-13)30-20(22,23)24/h1-8,27-28H,9-11H2
InChIKeyOFGNCMONASTHIF-UHFFFAOYSA-N
XLogP3.78
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.80
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-N-[2-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 134205298
tert-butyl-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamic acid
CID 134205414
tert-butyl N-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamate
CID 122581775
3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carbohydrazide
CID 2744635
5-(chloromethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 50928509
(4-chlorophenyl)-[4-(trifluoromethoxy)phenyl]methanone
CID 3021169
2-[1-[(4-chlorophenyl)methyl]cyclopropyl]-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone
CID 159412298
4-chloro-N-methyl-N-[2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]benzenesulfonamide
CID 155193001
4-chloro-N-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]benzamide
CID 134337628
5-[5-[(4-chlorophenyl)sulfonylmethyl]furan-2-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 53077219
4-chloro-N-[(1S,2R)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-2-hydroxypropyl]benzamide
CID 134228218
N-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 29152262

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-hydroxy-3-(hydroxymethyl)-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-one?
The IUPAC name of 1-(4-chlorophenyl)-4-hydroxy-3-(hydroxymethyl)-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-one (CID 134343576) is 1-(4-chlorophenyl)-4-hydroxy-3-(hydroxymethyl)-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-4-hydroxy-3-(hydroxymethyl)-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-4-hydroxy-3-(hydroxymethyl)-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-one is O=C(CC(CO)(CO)c1nc(-c2ccc(OC(F)(F)F)cc2)no1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-4-hydroxy-3-(hydroxymethyl)-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-one?
The InChIKey is OFGNCMONASTHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N2O5/c21-14-5-1-12(2-6-14)16(29)9-19(10-27,11-28)18-25-17(26-31-18)13-3-7-15(8-4-13)30-20(22,23)24/h1-8,27-28H,9-11H2.
What are the key properties of 1-(4-chlorophenyl)-4-hydroxy-3-(hydroxymethyl)-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-one?
1-(4-chlorophenyl)-4-hydroxy-3-(hydroxymethyl)-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-one has a molecular weight of 456.80 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-hydroxy-3-(hydroxymethyl)-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-one is sourced from PubChem (CID 134343576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).