2-[2-chloro-5-[2-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]carbamoyl]cyclohexyl]amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide

C47H48ClFN6O8 — CID 172604817

IUPAC2-[2-chloro-5-[2-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]carbamoyl]cyclohexyl]amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccc(C(N)=O)c(-c2cc(C(CNC3CCC(C(=O)NC4CN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)CC3)c3ccccc3)ccc2Cl)c1F
InChIInChI=1S/C47H48ClFN6O8/c1-62-19-20-63-39-17-14-33(43(50)57)41(42(39)49)35-21-28(9-15-37(35)48)36(26-5-3-2-4-6-26)23-51-29-10-7-27(8-11-29)44(58)52-30-24-54(25-30)31-12-13-32-34(22-31)47(61)55(46(32)60)38-16-18-40(56)53-45(38)59/h2-6,9,12-15,17,21-22,27,29-30,36,38,51H,7-8,10-11,16,18-20,23-25H2,1H3,(H2,50,57)(H,52,58)(H,53,56,59)
InChIKeyPCADGJNIFHTXGK-UHFFFAOYSA-N
MW879.39 g/mol
LogP4.96
Rot. Bonds15

About 2-[2-chloro-5-[2-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]carbamoyl]cyclohexyl]amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide

2-[2-chloro-5-[2-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]carbamoyl]cyclohexyl]amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide (PubChem CID 172604817) has the molecular formula C47H48ClFN6O8 and a molecular weight of 879.39 g/mol. Its IUPAC name is 2-[2-chloro-5-[2-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]carbamoyl]cyclohexyl]amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide.

Molecular Properties

Compound Name2-[2-chloro-5-[2-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]carbamoyl]cyclohexyl]amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide
PubChem CID172604817
Molecular FormulaC47H48ClFN6O8
Molecular Weight879.39 g/mol
Exact Mass878.32
IUPAC Name2-[2-chloro-5-[2-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]carbamoyl]cyclohexyl]amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccc(C(N)=O)c(-c2cc(C(CNC3CCC(C(=O)NC4CN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)CC3)c3ccccc3)ccc2Cl)c1F
InChIInChI=1S/C47H48ClFN6O8/c1-62-19-20-63-39-17-14-33(43(50)57)41(42(39)49)35-21-28(9-15-37(35)48)36(26-5-3-2-4-6-26)23-51-29-10-7-27(8-11-29)44(58)52-30-24-54(25-30)31-12-13-32-34(22-31)47(61)55(46(32)60)38-16-18-40(56)53-45(38)59/h2-6,9,12-15,17,21-22,27,29-30,36,38,51H,7-8,10-11,16,18-20,23-25H2,1H3,(H2,50,57)(H,52,58)(H,53,56,59)
InChIKeyPCADGJNIFHTXGK-UHFFFAOYSA-N
XLogP4.96
TPSA189.47 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500879.39
LogP ≤ 54.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[2-chloro-5-[2-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]carbamoyl]cyclohexyl]amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide with MolForge

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Related Compounds

2-[2-chloro-5-[2-[[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide
CID 172605202
2-[2-chloro-5-[2-[(4-hydroxy-4-methylcyclohexyl)amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide
CID 172604925
2-[5-[2-[(4-aminocyclohexyl)amino]-1-phenylethyl]-2-chlorophenyl]-4-[2-[2-(dimethylamino)-2-oxoethoxy]ethoxy]-3-fluorobenzamide
CID 172604736
2-[5-[2-[(4-aminocyclohexyl)amino]-1-phenylethyl]-2-chlorophenyl]-N-[2-[2-(dimethylamino)-2-oxoethoxy]ethyl]-3-fluoro-4-(2-methoxyethoxy)benzamide
CID 172605131
2-[2-chloro-5-[2-[[4-[4-[[4-[1-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]-1-phenylethyl]phenyl]-4-ethoxy-3-fluorobenzamide
CID 172604966
tert-butyl N-[2-[3-[3-[2-(azetidin-3-yloxy)ethoxy]-6-carbamoyl-2-fluorophenyl]-4-chlorophenyl]-2-phenylethyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 172604103
2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-(3-methoxypropoxy)propoxy]azetidin-1-yl]isoindole-1,3-dione
CID 134492958
3-amino-N-[(3S)-1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propanoyl]pyrrolidin-3-yl]-2-fluoro-5-methoxybenzamide
CID 175199942
5-(4-benzhydrylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 171829291
(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carboxylic acid
CID 134413856
3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]oxypropanal
CID 134489055
2-[2,4-dichloro-5-[2-[(4-methylcyclohexyl)amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzonitrile
CID 172605043

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-[2-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]carbamoyl]cyclohexyl]amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide?
The IUPAC name of 2-[2-chloro-5-[2-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]carbamoyl]cyclohexyl]amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide (CID 172604817) is 2-[2-chloro-5-[2-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]carbamoyl]cyclohexyl]amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide.
What is the SMILES notation for 2-[2-chloro-5-[2-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]carbamoyl]cyclohexyl]amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide?
The canonical SMILES for 2-[2-chloro-5-[2-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]carbamoyl]cyclohexyl]amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide is COCCOc1ccc(C(N)=O)c(-c2cc(C(CNC3CCC(C(=O)NC4CN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)CC3)c3ccccc3)ccc2Cl)c1F.
What is the InChIKey of 2-[2-chloro-5-[2-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]carbamoyl]cyclohexyl]amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide?
The InChIKey is PCADGJNIFHTXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H48ClFN6O8/c1-62-19-20-63-39-17-14-33(43(50)57)41(42(39)49)35-21-28(9-15-37(35)48)36(26-5-3-2-4-6-26)23-51-29-10-7-27(8-11-29)44(58)52-30-24-54(25-30)31-12-13-32-34(22-31)47(61)55(46(32)60)38-16-18-40(56)53-45(38)59/h2-6,9,12-15,17,21-22,27,29-30,36,38,51H,7-8,10-11,16,18-20,23-25H2,1H3,(H2,50,57)(H,52,58)(H,53,56,59).
What are the key properties of 2-[2-chloro-5-[2-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]carbamoyl]cyclohexyl]amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide?
2-[2-chloro-5-[2-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]carbamoyl]cyclohexyl]amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide has a molecular weight of 879.39 g/mol, XLogP of 4.96, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-[2-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]carbamoyl]cyclohexyl]amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 172604817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).