methyl (2S)-2-[5-[4-[(3,4-difluorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate

C27H24F2N2O4 — CID 131731475

IUPACmethyl (2S)-2-[5-[4-[(3,4-difluorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
SMILESCOC(=O)[C@H](C(C)C)N1Cc2ccc(-c3ccc(NC(=O)c4ccc(F)c(F)c4)cc3)cc2C1=O
InChIInChI=1S/C27H24F2N2O4/c1-15(2)24(27(34)35-3)31-14-19-5-4-17(12-21(19)26(31)33)16-6-9-20(10-7-16)30-25(32)18-8-11-22(28)23(29)13-18/h4-13,15,24H,14H2,1-3H3,(H,30,32)/t24-/m0/s1
InChIKeyCVEPWYCAHATLSN-DEOSSOPVSA-N
MW478.50 g/mol
LogP5.04
Rot. Bonds6

About methyl (2S)-2-[5-[4-[(3,4-difluorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate

methyl (2S)-2-[5-[4-[(3,4-difluorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate (PubChem CID 131731475) has the molecular formula C27H24F2N2O4 and a molecular weight of 478.50 g/mol. Its IUPAC name is methyl (2S)-2-[5-[4-[(3,4-difluorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[5-[4-[(3,4-difluorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
PubChem CID131731475
Molecular FormulaC27H24F2N2O4
Molecular Weight478.50 g/mol
Exact Mass478.17
IUPAC Namemethyl (2S)-2-[5-[4-[(3,4-difluorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
SMILESCOC(=O)[C@H](C(C)C)N1Cc2ccc(-c3ccc(NC(=O)c4ccc(F)c(F)c4)cc3)cc2C1=O
InChIInChI=1S/C27H24F2N2O4/c1-15(2)24(27(34)35-3)31-14-19-5-4-17(12-21(19)26(31)33)16-6-9-20(10-7-16)30-25(32)18-8-11-22(28)23(29)13-18/h4-13,15,24H,14H2,1-3H3,(H,30,32)/t24-/m0/s1
InChIKeyCVEPWYCAHATLSN-DEOSSOPVSA-N
XLogP5.04
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.50
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-[5-[4-[(3,4-difluorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate with MolForge

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Related Compounds

methyl (2S)-2-[5-[4-[(4-fluoro-3-methylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 131731483
methyl (2S)-2-[5-(4-benzamidophenyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 123625862
methyl (2S)-3-methyl-2-[3-oxo-5-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate
CID 53303741
methyl (2S)-2-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 67305419
methyl 3-methyl-2-[3-oxo-5-[4-[(2,4,6-trimethylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate
CID 67306477
methyl 3-methyl-2-[3-oxo-6-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoate
CID 123781188
(2S)-2-[5-[4-[(3-fluorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 67306243
methyl 3-methyl-2-[5-[4-(naphthalene-1-carbonylamino)phenyl]-3-oxo-1H-isoindol-2-yl]butanoate
CID 67307365
3-methyl-2-[3-oxo-5-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoic acid
CID 67307754
3-methyl-2-[3-oxo-5-[4-[(4-phenoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid
CID 67307027
methyl (2R)-3-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]butanoate
CID 67306227
(2S)-2-[5-[4-[(4-ethylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 67306030

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[5-[4-[(3,4-difluorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[5-[4-[(3,4-difluorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate (CID 131731475) is methyl (2S)-2-[5-[4-[(3,4-difluorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[5-[4-[(3,4-difluorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[5-[4-[(3,4-difluorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate is COC(=O)[C@H](C(C)C)N1Cc2ccc(-c3ccc(NC(=O)c4ccc(F)c(F)c4)cc3)cc2C1=O.
What is the InChIKey of methyl (2S)-2-[5-[4-[(3,4-difluorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?
The InChIKey is CVEPWYCAHATLSN-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H24F2N2O4/c1-15(2)24(27(34)35-3)31-14-19-5-4-17(12-21(19)26(31)33)16-6-9-20(10-7-16)30-25(32)18-8-11-22(28)23(29)13-18/h4-13,15,24H,14H2,1-3H3,(H,30,32)/t24-/m0/s1.
What are the key properties of methyl (2S)-2-[5-[4-[(3,4-difluorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?
methyl (2S)-2-[5-[4-[(3,4-difluorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate has a molecular weight of 478.50 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[5-[4-[(3,4-difluorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate is sourced from PubChem (CID 131731475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).