methyl 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]butanoate

C21H19F3N4O4 — CID 66610564

IUPACmethyl 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]butanoate
SMILESCOC(=O)CCCc1nnc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)o1
InChIInChI=1S/C21H19F3N4O4/c1-31-18(29)7-3-6-17-27-28-19(32-17)13-8-10-15(11-9-13)25-20(30)26-16-5-2-4-14(12-16)21(22,23)24/h2,4-5,8-12H,3,6-7H2,1H3,(H2,25,26,30)
InChIKeyXOUYESWJLSZBQU-UHFFFAOYSA-N
MW448.40 g/mol
LogP4.90
Rot. Bonds7

About methyl 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]butanoate

methyl 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]butanoate (PubChem CID 66610564) has the molecular formula C21H19F3N4O4 and a molecular weight of 448.40 g/mol. Its IUPAC name is methyl 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]butanoate
PubChem CID66610564
Molecular FormulaC21H19F3N4O4
Molecular Weight448.40 g/mol
Exact Mass448.14
IUPAC Namemethyl 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]butanoate
SMILESCOC(=O)CCCc1nnc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)o1
InChIInChI=1S/C21H19F3N4O4/c1-31-18(29)7-3-6-17-27-28-19(32-17)13-8-10-15(11-9-13)25-20(30)26-16-5-2-4-14(12-16)21(22,23)24/h2,4-5,8-12H,3,6-7H2,1H3,(H2,25,26,30)
InChIKeyXOUYESWJLSZBQU-UHFFFAOYSA-N
XLogP4.90
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]butanoic acid
CID 66610988
methyl 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]butanoate
CID 66609122
1-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122455356
[4-[5-(4-methoxy-4-oxobutyl)-1,3,4-oxadiazol-2-yl]phenyl]boronic acid
CID 58343901
3-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 110334389
propan-2-yl 4-[3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanoylamino]benzoate
CID 16588286
1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]urea
CID 155811511
2-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]acetic acid
CID 4200420
N-(2,3-dihydro-1H-inden-5-yl)-3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanamide
CID 16588213
methyl 3-[3-(trifluoromethyl)anilino]propanoate
CID 43365338
N-(3-methoxyphenyl)-3-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 110335116
methyl 3,3-dimethyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]butanoate
CID 56928644

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]butanoate?
The IUPAC name of methyl 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]butanoate (CID 66610564) is methyl 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]butanoate.
What is the SMILES notation for methyl 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]butanoate?
The canonical SMILES for methyl 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]butanoate is COC(=O)CCCc1nnc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)o1.
What is the InChIKey of methyl 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]butanoate?
The InChIKey is XOUYESWJLSZBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O4/c1-31-18(29)7-3-6-17-27-28-19(32-17)13-8-10-15(11-9-13)25-20(30)26-16-5-2-4-14(12-16)21(22,23)24/h2,4-5,8-12H,3,6-7H2,1H3,(H2,25,26,30).
What are the key properties of methyl 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]butanoate?
methyl 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]butanoate has a molecular weight of 448.40 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]butanoate is sourced from PubChem (CID 66610564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).