methyl 1-[[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylate

C27H18F4N4O3 — CID 59201839

IUPACmethyl 1-[[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1ccn(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5F)c(C(F)(F)F)c4)n3)cc2)n1
InChIInChI=1S/C27H18F4N4O3/c1-37-26(36)23-12-13-35(33-23)15-16-6-8-17(9-7-16)24-32-25(38-34-24)18-10-11-19(21(14-18)27(29,30)31)20-4-2-3-5-22(20)28/h2-14H,15H2,1H3
InChIKeyVECJKVSRXFPSMY-UHFFFAOYSA-N
MW522.46 g/mol
LogP6.26
Rot. Bonds6

About methyl 1-[[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylate

methyl 1-[[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylate (PubChem CID 59201839) has the molecular formula C27H18F4N4O3 and a molecular weight of 522.46 g/mol. Its IUPAC name is methyl 1-[[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylate
PubChem CID59201839
Molecular FormulaC27H18F4N4O3
Molecular Weight522.46 g/mol
Exact Mass522.13
IUPAC Namemethyl 1-[[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1ccn(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5F)c(C(F)(F)F)c4)n3)cc2)n1
InChIInChI=1S/C27H18F4N4O3/c1-37-26(36)23-12-13-35(33-23)15-16-6-8-17(9-7-16)24-32-25(38-34-24)18-10-11-19(21(14-18)27(29,30)31)20-4-2-3-5-22(20)28/h2-14H,15H2,1H3
InChIKeyVECJKVSRXFPSMY-UHFFFAOYSA-N
XLogP6.26
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.46
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(5-chloro-3-pyridinyl)-5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 151927470
methyl 2-fluoro-4-[5-[4-(4-methylthiophen-3-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 67528801
2-[[4-[5-[4-(2-ethylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 46931454
(2S)-2-[ethyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid
CID 56599581
3-[[4-[5-[3-ethyl-4-(2-fluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid
CID 59781724
(2R)-2-[methyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid
CID 56601976
methyl 2-[methyl-[1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoate
CID 66652871
N,N-dimethyl-1-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine
CID 25110275
2-[[2-fluoro-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-2-methylpropanoic acid
CID 56601174
(2S)-2-[[(1R)-1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic acid
CID 56600373
(2S)-2-[1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]propanoic acid
CID 121306602
3-(2-methoxyphenyl)-5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 25256391

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylate?
The IUPAC name of methyl 1-[[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylate (CID 59201839) is methyl 1-[[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-[[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-[[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylate is COC(=O)c1ccn(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5F)c(C(F)(F)F)c4)n3)cc2)n1.
What is the InChIKey of methyl 1-[[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylate?
The InChIKey is VECJKVSRXFPSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F4N4O3/c1-37-26(36)23-12-13-35(33-23)15-16-6-8-17(9-7-16)24-32-25(38-34-24)18-10-11-19(21(14-18)27(29,30)31)20-4-2-3-5-22(20)28/h2-14H,15H2,1H3.
What are the key properties of methyl 1-[[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylate?
methyl 1-[[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylate has a molecular weight of 522.46 g/mol, XLogP of 6.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 59201839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).