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

C28H25ClF3N3O4 — CID 67306741

IUPACmethyl 2-[5-[4-[(2-chlorophenyl)carbamoylamino]-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)N1Cc2ccc(-c3ccc(NC(=O)Nc4ccccc4Cl)cc3C(F)(F)F)cc2C1=O
InChIInChI=1S/C28H25ClF3N3O4/c1-15(2)24(26(37)39-3)35-14-17-9-8-16(12-20(17)25(35)36)19-11-10-18(13-21(19)28(30,31)32)33-27(38)34-23-7-5-4-6-22(23)29/h4-13,15,24H,14H2,1-3H3,(H2,33,34,38)
InChIKeyCFXRLNDTNKDDNA-UHFFFAOYSA-N
MW559.97 g/mol
LogP6.82
Rot. Bonds6

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

methyl 2-[5-[4-[(2-chlorophenyl)carbamoylamino]-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate (PubChem CID 67306741) has the molecular formula C28H25ClF3N3O4 and a molecular weight of 559.97 g/mol. Its IUPAC name is methyl 2-[5-[4-[(2-chlorophenyl)carbamoylamino]-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[5-[4-[(2-chlorophenyl)carbamoylamino]-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
PubChem CID67306741
Molecular FormulaC28H25ClF3N3O4
Molecular Weight559.97 g/mol
Exact Mass559.15
IUPAC Namemethyl 2-[5-[4-[(2-chlorophenyl)carbamoylamino]-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)N1Cc2ccc(-c3ccc(NC(=O)Nc4ccccc4Cl)cc3C(F)(F)F)cc2C1=O
InChIInChI=1S/C28H25ClF3N3O4/c1-15(2)24(26(37)39-3)35-14-17-9-8-16(12-20(17)25(35)36)19-11-10-18(13-21(19)28(30,31)32)33-27(38)34-23-7-5-4-6-22(23)29/h4-13,15,24H,14H2,1-3H3,(H2,33,34,38)
InChIKeyCFXRLNDTNKDDNA-UHFFFAOYSA-N
XLogP6.82
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.97
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-[5-[4-[(2-chlorophenyl)carbamoylamino]-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate with MolForge

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Related Compounds

2-[5-[4-[(3,4-dimethylphenyl)carbamoylamino]-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 67307857
methyl (2R)-3-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]butanoate
CID 67306227
methyl 3-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]butanoate
CID 67306234
methyl (2S)-2-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 67305419
3-methyl-2-[5-[4-(naphthalene-2-carbonylamino)-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid
CID 67307693
methyl (2S)-2-[5-[4-[(5-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 131731450
methyl (2S)-2-[5-(4-benzamidophenyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 123625862
methyl (2S)-2-[5-[5-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 131731551
3-methyl-2-[3-oxo-5-[4-[[2-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoic acid
CID 67307038
methyl 3-methyl-2-[3-oxo-6-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoate
CID 123781188
methyl (2S)-2-[6-[4-[(3-cyanophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 131731508
methyl (2S)-2-[5-[4-[(4-fluoro-3-methylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 131731483

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[4-[(2-chlorophenyl)carbamoylamino]-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?
The IUPAC name of methyl 2-[5-[4-[(2-chlorophenyl)carbamoylamino]-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate (CID 67306741) is methyl 2-[5-[4-[(2-chlorophenyl)carbamoylamino]-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[5-[4-[(2-chlorophenyl)carbamoylamino]-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?
The canonical SMILES for methyl 2-[5-[4-[(2-chlorophenyl)carbamoylamino]-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate is COC(=O)C(C(C)C)N1Cc2ccc(-c3ccc(NC(=O)Nc4ccccc4Cl)cc3C(F)(F)F)cc2C1=O.
What is the InChIKey of methyl 2-[5-[4-[(2-chlorophenyl)carbamoylamino]-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?
The InChIKey is CFXRLNDTNKDDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF3N3O4/c1-15(2)24(26(37)39-3)35-14-17-9-8-16(12-20(17)25(35)36)19-11-10-18(13-21(19)28(30,31)32)33-27(38)34-23-7-5-4-6-22(23)29/h4-13,15,24H,14H2,1-3H3,(H2,33,34,38).
What are the key properties of methyl 2-[5-[4-[(2-chlorophenyl)carbamoylamino]-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?
methyl 2-[5-[4-[(2-chlorophenyl)carbamoylamino]-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate has a molecular weight of 559.97 g/mol, XLogP of 6.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[4-[(2-chlorophenyl)carbamoylamino]-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate is sourced from PubChem (CID 67306741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).