benzyl 2-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-[[[3-(trifluoromethoxy)benzoyl]amino]methyl]anilino]acetate

C27H23F3N4O5 — CID 69491528

IUPACbenzyl 2-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-[[[3-(trifluoromethoxy)benzoyl]amino]methyl]anilino]acetate
SMILESCc1nc(-c2ccc(CNC(=O)c3cccc(OC(F)(F)F)c3)c(NCC(=O)OCc3ccccc3)c2)no1
InChIInChI=1S/C27H23F3N4O5/c1-17-33-25(34-39-17)19-10-11-21(14-32-26(36)20-8-5-9-22(12-20)38-27(28,29)30)23(13-19)31-15-24(35)37-16-18-6-3-2-4-7-18/h2-13,31H,14-16H2,1H3,(H,32,36)
InChIKeyKRLALBONFBGPPZ-UHFFFAOYSA-N
MW540.50 g/mol
LogP5.03
Rot. Bonds10

About benzyl 2-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-[[[3-(trifluoromethoxy)benzoyl]amino]methyl]anilino]acetate

benzyl 2-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-[[[3-(trifluoromethoxy)benzoyl]amino]methyl]anilino]acetate (PubChem CID 69491528) has the molecular formula C27H23F3N4O5 and a molecular weight of 540.50 g/mol. Its IUPAC name is benzyl 2-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-[[[3-(trifluoromethoxy)benzoyl]amino]methyl]anilino]acetate.

Molecular Properties

Compound Namebenzyl 2-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-[[[3-(trifluoromethoxy)benzoyl]amino]methyl]anilino]acetate
PubChem CID69491528
Molecular FormulaC27H23F3N4O5
Molecular Weight540.50 g/mol
Exact Mass540.16
IUPAC Namebenzyl 2-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-[[[3-(trifluoromethoxy)benzoyl]amino]methyl]anilino]acetate
SMILESCc1nc(-c2ccc(CNC(=O)c3cccc(OC(F)(F)F)c3)c(NCC(=O)OCc3ccccc3)c2)no1
InChIInChI=1S/C27H23F3N4O5/c1-17-33-25(34-39-17)19-10-11-21(14-32-26(36)20-8-5-9-22(12-20)38-27(28,29)30)23(13-19)31-15-24(35)37-16-18-6-3-2-4-7-18/h2-13,31H,14-16H2,1H3,(H,32,36)
InChIKeyKRLALBONFBGPPZ-UHFFFAOYSA-N
XLogP5.03
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.50
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-[[[3-(trifluoromethoxy)benzoyl]amino]methyl]anilino]acetate?
The IUPAC name of benzyl 2-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-[[[3-(trifluoromethoxy)benzoyl]amino]methyl]anilino]acetate (CID 69491528) is benzyl 2-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-[[[3-(trifluoromethoxy)benzoyl]amino]methyl]anilino]acetate.
What is the SMILES notation for benzyl 2-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-[[[3-(trifluoromethoxy)benzoyl]amino]methyl]anilino]acetate?
The canonical SMILES for benzyl 2-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-[[[3-(trifluoromethoxy)benzoyl]amino]methyl]anilino]acetate is Cc1nc(-c2ccc(CNC(=O)c3cccc(OC(F)(F)F)c3)c(NCC(=O)OCc3ccccc3)c2)no1.
What is the InChIKey of benzyl 2-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-[[[3-(trifluoromethoxy)benzoyl]amino]methyl]anilino]acetate?
The InChIKey is KRLALBONFBGPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O5/c1-17-33-25(34-39-17)19-10-11-21(14-32-26(36)20-8-5-9-22(12-20)38-27(28,29)30)23(13-19)31-15-24(35)37-16-18-6-3-2-4-7-18/h2-13,31H,14-16H2,1H3,(H,32,36).
What are the key properties of benzyl 2-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-[[[3-(trifluoromethoxy)benzoyl]amino]methyl]anilino]acetate?
benzyl 2-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-[[[3-(trifluoromethoxy)benzoyl]amino]methyl]anilino]acetate has a molecular weight of 540.50 g/mol, XLogP of 5.03, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-[[[3-(trifluoromethoxy)benzoyl]amino]methyl]anilino]acetate is sourced from PubChem (CID 69491528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).