methyl 3-methyl-2-[3-oxo-6-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoate

C28H25F3N2O4 — CID 123781188

IUPACmethyl 3-methyl-2-[3-oxo-6-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoate
SMILESCOC(=O)C(C(C)C)N1Cc2cc(-c3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3)ccc2C1=O
InChIInChI=1S/C28H25F3N2O4/c1-16(2)24(27(36)37-3)33-15-20-14-19(8-13-23(20)26(33)35)17-6-11-22(12-7-17)32-25(34)18-4-9-21(10-5-18)28(29,30)31/h4-14,16,24H,15H2,1-3H3,(H,32,34)
InChIKeyAFDXMKDERQNKEO-UHFFFAOYSA-N
MW510.51 g/mol
LogP5.78
Rot. Bonds6

About methyl 3-methyl-2-[3-oxo-6-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoate

methyl 3-methyl-2-[3-oxo-6-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoate (PubChem CID 123781188) has the molecular formula C28H25F3N2O4 and a molecular weight of 510.51 g/mol. Its IUPAC name is methyl 3-methyl-2-[3-oxo-6-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[3-oxo-6-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoate
PubChem CID123781188
Molecular FormulaC28H25F3N2O4
Molecular Weight510.51 g/mol
Exact Mass510.18
IUPAC Namemethyl 3-methyl-2-[3-oxo-6-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoate
SMILESCOC(=O)C(C(C)C)N1Cc2cc(-c3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3)ccc2C1=O
InChIInChI=1S/C28H25F3N2O4/c1-16(2)24(27(36)37-3)33-15-20-14-19(8-13-23(20)26(33)35)17-6-11-22(12-7-17)32-25(34)18-4-9-21(10-5-18)28(29,30)31/h4-14,16,24H,15H2,1-3H3,(H,32,34)
InChIKeyAFDXMKDERQNKEO-UHFFFAOYSA-N
XLogP5.78
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.51
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[3-oxo-6-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoate?
The IUPAC name of methyl 3-methyl-2-[3-oxo-6-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoate (CID 123781188) is methyl 3-methyl-2-[3-oxo-6-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[3-oxo-6-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoate?
The canonical SMILES for methyl 3-methyl-2-[3-oxo-6-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoate is COC(=O)C(C(C)C)N1Cc2cc(-c3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3)ccc2C1=O.
What is the InChIKey of methyl 3-methyl-2-[3-oxo-6-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoate?
The InChIKey is AFDXMKDERQNKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N2O4/c1-16(2)24(27(36)37-3)33-15-20-14-19(8-13-23(20)26(33)35)17-6-11-22(12-7-17)32-25(34)18-4-9-21(10-5-18)28(29,30)31/h4-14,16,24H,15H2,1-3H3,(H,32,34).
What are the key properties of methyl 3-methyl-2-[3-oxo-6-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoate?
methyl 3-methyl-2-[3-oxo-6-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoate has a molecular weight of 510.51 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[3-oxo-6-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoate is sourced from PubChem (CID 123781188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).