5-[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenoxy]-4-(dimethylamino)pentanoic acid

C23H23ClF3N3O5 — CID 57202101

IUPAC5-[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenoxy]-4-(dimethylamino)pentanoic acid
SMILESCN(C)C(CCC(=O)O)COc1ccc(Cl)cc1Cn1nc(-c2ccc(C(F)(F)F)cc2)oc1=O
InChIInChI=1S/C23H23ClF3N3O5/c1-29(2)18(8-10-20(31)32)13-34-19-9-7-17(24)11-15(19)12-30-22(33)35-21(28-30)14-3-5-16(6-4-14)23(25,26)27/h3-7,9,11,18H,8,10,12-13H2,1-2H3,(H,31,32)
InChIKeyXTDMHGPZSKQOJZ-UHFFFAOYSA-N
MW513.90 g/mol
LogP4.40
Rot. Bonds10

About 5-[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenoxy]-4-(dimethylamino)pentanoic acid

5-[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenoxy]-4-(dimethylamino)pentanoic acid (PubChem CID 57202101) has the molecular formula C23H23ClF3N3O5 and a molecular weight of 513.90 g/mol. Its IUPAC name is 5-[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenoxy]-4-(dimethylamino)pentanoic acid.

Molecular Properties

Compound Name5-[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenoxy]-4-(dimethylamino)pentanoic acid
PubChem CID57202101
Molecular FormulaC23H23ClF3N3O5
Molecular Weight513.90 g/mol
Exact Mass513.13
IUPAC Name5-[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenoxy]-4-(dimethylamino)pentanoic acid
SMILESCN(C)C(CCC(=O)O)COc1ccc(Cl)cc1Cn1nc(-c2ccc(C(F)(F)F)cc2)oc1=O
InChIInChI=1S/C23H23ClF3N3O5/c1-29(2)18(8-10-20(31)32)13-34-19-9-7-17(24)11-15(19)12-30-22(33)35-21(28-30)14-3-5-16(6-4-14)23(25,26)27/h3-7,9,11,18H,8,10,12-13H2,1-2H3,(H,31,32)
InChIKeyXTDMHGPZSKQOJZ-UHFFFAOYSA-N
XLogP4.40
TPSA97.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.90
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenoxy]-4-(dimethylamino)pentanoic acid?
The IUPAC name of 5-[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenoxy]-4-(dimethylamino)pentanoic acid (CID 57202101) is 5-[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenoxy]-4-(dimethylamino)pentanoic acid.
What is the SMILES notation for 5-[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenoxy]-4-(dimethylamino)pentanoic acid?
The canonical SMILES for 5-[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenoxy]-4-(dimethylamino)pentanoic acid is CN(C)C(CCC(=O)O)COc1ccc(Cl)cc1Cn1nc(-c2ccc(C(F)(F)F)cc2)oc1=O.
What is the InChIKey of 5-[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenoxy]-4-(dimethylamino)pentanoic acid?
The InChIKey is XTDMHGPZSKQOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N3O5/c1-29(2)18(8-10-20(31)32)13-34-19-9-7-17(24)11-15(19)12-30-22(33)35-21(28-30)14-3-5-16(6-4-14)23(25,26)27/h3-7,9,11,18H,8,10,12-13H2,1-2H3,(H,31,32).
What are the key properties of 5-[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenoxy]-4-(dimethylamino)pentanoic acid?
5-[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenoxy]-4-(dimethylamino)pentanoic acid has a molecular weight of 513.90 g/mol, XLogP of 4.40, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenoxy]-4-(dimethylamino)pentanoic acid is sourced from PubChem (CID 57202101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).