4-chloro-N-[(1S,2R)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-2-hydroxypropyl]benzamide

C20H18ClF2N3O4 — CID 134228218

IUPAC4-chloro-N-[(1S,2R)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-2-hydroxypropyl]benzamide
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc(Cl)cc1)c1nc(-c2ccc(OC(C)(F)F)cc2)no1
InChIInChI=1S/C20H18ClF2N3O4/c1-11(27)16(24-18(28)13-3-7-14(21)8-4-13)19-25-17(26-30-19)12-5-9-15(10-6-12)29-20(2,22)23/h3-11,16,27H,1-2H3,(H,24,28)/t11-,16+/m1/s1
InChIKeyIFCMIYMJEREVRB-BZNIZROVSA-N
MW437.83 g/mol
LogP4.23
Rot. Bonds7

About 4-chloro-N-[(1S,2R)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-2-hydroxypropyl]benzamide

4-chloro-N-[(1S,2R)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-2-hydroxypropyl]benzamide (PubChem CID 134228218) has the molecular formula C20H18ClF2N3O4 and a molecular weight of 437.83 g/mol. Its IUPAC name is 4-chloro-N-[(1S,2R)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-2-hydroxypropyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(1S,2R)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-2-hydroxypropyl]benzamide
PubChem CID134228218
Molecular FormulaC20H18ClF2N3O4
Molecular Weight437.83 g/mol
Exact Mass437.10
IUPAC Name4-chloro-N-[(1S,2R)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-2-hydroxypropyl]benzamide
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc(Cl)cc1)c1nc(-c2ccc(OC(C)(F)F)cc2)no1
InChIInChI=1S/C20H18ClF2N3O4/c1-11(27)16(24-18(28)13-3-7-14(21)8-4-13)19-25-17(26-30-19)12-5-9-15(10-6-12)29-20(2,22)23/h3-11,16,27H,1-2H3,(H,24,28)/t11-,16+/m1/s1
InChIKeyIFCMIYMJEREVRB-BZNIZROVSA-N
XLogP4.23
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.83
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-4-(trifluoromethyl)benzamide
CID 83279748
4-chloro-N-[2-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 134205298
N-[(1S)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-2-hydroxyethyl]-4-fluorobenzamide
CID 134228377
N-[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]-4-(trifluoromethoxy)benzamide
CID 51133659
3,4-dichloro-N-[(1R)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]benzamide
CID 124848916
tert-butyl N-[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate
CID 90414461
4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-N-propan-2-ylbenzamide
CID 138667689
N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutyl]-4-methylbenzamide
CID 51064975
methyl 4-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]benzoate
CID 130232626
N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]furan-2-carboxamide
CID 6459013
N-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 83288684
1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 63345393

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1S,2R)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-2-hydroxypropyl]benzamide?
The IUPAC name of 4-chloro-N-[(1S,2R)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-2-hydroxypropyl]benzamide (CID 134228218) is 4-chloro-N-[(1S,2R)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-2-hydroxypropyl]benzamide.
What is the SMILES notation for 4-chloro-N-[(1S,2R)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-2-hydroxypropyl]benzamide?
The canonical SMILES for 4-chloro-N-[(1S,2R)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-2-hydroxypropyl]benzamide is C[C@@H](O)[C@H](NC(=O)c1ccc(Cl)cc1)c1nc(-c2ccc(OC(C)(F)F)cc2)no1.
What is the InChIKey of 4-chloro-N-[(1S,2R)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-2-hydroxypropyl]benzamide?
The InChIKey is IFCMIYMJEREVRB-BZNIZROVSA-N. The full InChI is InChI=1S/C20H18ClF2N3O4/c1-11(27)16(24-18(28)13-3-7-14(21)8-4-13)19-25-17(26-30-19)12-5-9-15(10-6-12)29-20(2,22)23/h3-11,16,27H,1-2H3,(H,24,28)/t11-,16+/m1/s1.
What are the key properties of 4-chloro-N-[(1S,2R)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-2-hydroxypropyl]benzamide?
4-chloro-N-[(1S,2R)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-2-hydroxypropyl]benzamide has a molecular weight of 437.83 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1S,2R)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-2-hydroxypropyl]benzamide is sourced from PubChem (CID 134228218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).