methyl 2-[[6-fluoro-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]cyclohexa-2,4-diene-1-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetate

C42H36F4N4O6 — CID 71111631

IUPACmethyl 2-[[6-fluoro-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]cyclohexa-2,4-diene-1-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetate
SMILESCOC(=O)CN(Cc1ccc(-c2noc(-c3ccc(-c4ccc(C)cc4)cc3)n2)cc1)C(=O)C1C=CC(NC(=O)Cc2ccc(OC)cc2C(F)(F)F)=CC1F
InChIInChI=1S/C42H36F4N4O6/c1-25-4-8-27(9-5-25)28-12-14-30(15-13-28)40-48-39(49-56-40)29-10-6-26(7-11-29)23-50(24-38(52)55-3)41(53)34-19-17-32(21-36(34)43)47-37(51)20-31-16-18-33(54-2)22-35(31)42(44,45)46/h4-19,21-22,34,36H,20,23-24H2,1-3H3,(H,47,51)
InChIKeySIXQYXWIBVLTRA-UHFFFAOYSA-N
MW768.76 g/mol
LogP7.67
Rot. Bonds12

About methyl 2-[[6-fluoro-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]cyclohexa-2,4-diene-1-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetate

methyl 2-[[6-fluoro-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]cyclohexa-2,4-diene-1-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetate (PubChem CID 71111631) has the molecular formula C42H36F4N4O6 and a molecular weight of 768.76 g/mol. Its IUPAC name is methyl 2-[[6-fluoro-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]cyclohexa-2,4-diene-1-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[6-fluoro-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]cyclohexa-2,4-diene-1-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetate
PubChem CID71111631
Molecular FormulaC42H36F4N4O6
Molecular Weight768.76 g/mol
Exact Mass768.26
IUPAC Namemethyl 2-[[6-fluoro-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]cyclohexa-2,4-diene-1-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetate
SMILESCOC(=O)CN(Cc1ccc(-c2noc(-c3ccc(-c4ccc(C)cc4)cc3)n2)cc1)C(=O)C1C=CC(NC(=O)Cc2ccc(OC)cc2C(F)(F)F)=CC1F
InChIInChI=1S/C42H36F4N4O6/c1-25-4-8-27(9-5-25)28-12-14-30(15-13-28)40-48-39(49-56-40)29-10-6-26(7-11-29)23-50(24-38(52)55-3)41(53)34-19-17-32(21-36(34)43)47-37(51)20-31-16-18-33(54-2)22-35(31)42(44,45)46/h4-19,21-22,34,36H,20,23-24H2,1-3H3,(H,47,51)
InChIKeySIXQYXWIBVLTRA-UHFFFAOYSA-N
XLogP7.67
TPSA123.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.76
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[6-fluoro-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]cyclohexa-2,4-diene-1-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-fluoro-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]cyclohexa-2,4-diene-1-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetate?
The IUPAC name of methyl 2-[[6-fluoro-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]cyclohexa-2,4-diene-1-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetate (CID 71111631) is methyl 2-[[6-fluoro-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]cyclohexa-2,4-diene-1-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetate.
What is the SMILES notation for methyl 2-[[6-fluoro-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]cyclohexa-2,4-diene-1-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetate?
The canonical SMILES for methyl 2-[[6-fluoro-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]cyclohexa-2,4-diene-1-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetate is COC(=O)CN(Cc1ccc(-c2noc(-c3ccc(-c4ccc(C)cc4)cc3)n2)cc1)C(=O)C1C=CC(NC(=O)Cc2ccc(OC)cc2C(F)(F)F)=CC1F.
What is the InChIKey of methyl 2-[[6-fluoro-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]cyclohexa-2,4-diene-1-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetate?
The InChIKey is SIXQYXWIBVLTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36F4N4O6/c1-25-4-8-27(9-5-25)28-12-14-30(15-13-28)40-48-39(49-56-40)29-10-6-26(7-11-29)23-50(24-38(52)55-3)41(53)34-19-17-32(21-36(34)43)47-37(51)20-31-16-18-33(54-2)22-35(31)42(44,45)46/h4-19,21-22,34,36H,20,23-24H2,1-3H3,(H,47,51).
What are the key properties of methyl 2-[[6-fluoro-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]cyclohexa-2,4-diene-1-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetate?
methyl 2-[[6-fluoro-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]cyclohexa-2,4-diene-1-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetate has a molecular weight of 768.76 g/mol, XLogP of 7.67, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-fluoro-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]cyclohexa-2,4-diene-1-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetate is sourced from PubChem (CID 71111631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).