methyl 3-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]butanoate

C28H26F3N3O4 — CID 67306234

IUPACmethyl 3-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]butanoate
SMILESCOC(=O)C(C(C)C)N1Cc2ccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc2C1=O
InChIInChI=1S/C28H26F3N3O4/c1-16(2)24(26(36)38-3)34-15-19-8-7-18(13-23(19)25(34)35)17-9-11-21(12-10-17)32-27(37)33-22-6-4-5-20(14-22)28(29,30)31/h4-14,16,24H,15H2,1-3H3,(H2,32,33,37)
InChIKeyJISWZSBTILQDER-UHFFFAOYSA-N
MW525.53 g/mol
LogP6.17
Rot. Bonds6

About methyl 3-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]butanoate

methyl 3-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]butanoate (PubChem CID 67306234) has the molecular formula C28H26F3N3O4 and a molecular weight of 525.53 g/mol. Its IUPAC name is methyl 3-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]butanoate
PubChem CID67306234
Molecular FormulaC28H26F3N3O4
Molecular Weight525.53 g/mol
Exact Mass525.19
IUPAC Namemethyl 3-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]butanoate
SMILESCOC(=O)C(C(C)C)N1Cc2ccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc2C1=O
InChIInChI=1S/C28H26F3N3O4/c1-16(2)24(26(36)38-3)34-15-19-8-7-18(13-23(19)25(34)35)17-9-11-21(12-10-17)32-27(37)33-22-6-4-5-20(14-22)28(29,30)31/h4-14,16,24H,15H2,1-3H3,(H2,32,33,37)
InChIKeyJISWZSBTILQDER-UHFFFAOYSA-N
XLogP6.17
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.53
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-3-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]butanoate
CID 67306227
3-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]pentanoic acid
CID 67306229
methyl (2S)-2-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 67305419
4-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]pentanoic acid
CID 67306365
4-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]pentanoic acid
CID 174674220
methyl (2S)-2-[5-(4-benzamidophenyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 123625862
methyl (2S)-2-[5-[4-[(3-cyanophenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 131731456
methyl (2S)-2-[6-[4-[(3-cyanophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 131731508
methyl 3-methyl-2-[5-[4-(naphthalene-1-carbonylamino)phenyl]-3-oxo-1H-isoindol-2-yl]butanoate
CID 67307365
(2S)-2-[5-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 53303121
3-methyl-2-[3-oxo-5-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoic acid
CID 67307754
methyl (2S)-2-[5-[4-[(5-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 131731450

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]butanoate?
The IUPAC name of methyl 3-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]butanoate (CID 67306234) is methyl 3-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]butanoate?
The canonical SMILES for methyl 3-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]butanoate is COC(=O)C(C(C)C)N1Cc2ccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc2C1=O.
What is the InChIKey of methyl 3-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]butanoate?
The InChIKey is JISWZSBTILQDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O4/c1-16(2)24(26(36)38-3)34-15-19-8-7-18(13-23(19)25(34)35)17-9-11-21(12-10-17)32-27(37)33-22-6-4-5-20(14-22)28(29,30)31/h4-14,16,24H,15H2,1-3H3,(H2,32,33,37).
What are the key properties of methyl 3-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]butanoate?
methyl 3-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]butanoate has a molecular weight of 525.53 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]butanoate is sourced from PubChem (CID 67306234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).