2-[[3-[[(6-chloro-2-fluoro-3-methoxyphenyl)methyl-[(2S)-1-(4-chlorophenyl)-3-(dimethylamino)propan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide

C41H53Cl2FN4O4S — CID 58280442

IUPAC2-[[3-[[(6-chloro-2-fluoro-3-methoxyphenyl)methyl-[(2S)-1-(4-chlorophenyl)-3-(dimethylamino)propan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide
SMILESCOc1ccc(Cl)c(CN(Cc2cccc(CN3C(C(=O)N[C@H]4C[C@@H]5C[C@H]([C@@H]4C)C5(C)C)CCS3(=O)=O)c2)[C@@H](Cc2ccc(Cl)cc2)CN(C)C)c1F
InChIInChI=1S/C41H53Cl2FN4O4S/c1-26-34-20-30(41(34,2)3)21-36(26)45-40(49)37-16-17-53(50,51)48(37)23-29-9-7-8-28(18-29)22-47(25-33-35(43)14-15-38(52-6)39(33)44)32(24-46(4)5)19-27-10-12-31(42)13-11-27/h7-15,18,26,30,32,34,36-37H,16-17,19-25H2,1-6H3,(H,45,49)/t26-,30-,32-,34+,36-,37?/m0/s1
InChIKeyAXTYKWAEXFVNSE-KTEXWTRESA-N
MW787.87 g/mol
LogP7.41
Rot. Bonds14

About 2-[[3-[[(6-chloro-2-fluoro-3-methoxyphenyl)methyl-[(2S)-1-(4-chlorophenyl)-3-(dimethylamino)propan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide

2-[[3-[[(6-chloro-2-fluoro-3-methoxyphenyl)methyl-[(2S)-1-(4-chlorophenyl)-3-(dimethylamino)propan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide (PubChem CID 58280442) has the molecular formula C41H53Cl2FN4O4S and a molecular weight of 787.87 g/mol. Its IUPAC name is 2-[[3-[[(6-chloro-2-fluoro-3-methoxyphenyl)methyl-[(2S)-1-(4-chlorophenyl)-3-(dimethylamino)propan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide.

Molecular Properties

Compound Name2-[[3-[[(6-chloro-2-fluoro-3-methoxyphenyl)methyl-[(2S)-1-(4-chlorophenyl)-3-(dimethylamino)propan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide
PubChem CID58280442
Molecular FormulaC41H53Cl2FN4O4S
Molecular Weight787.87 g/mol
Exact Mass786.31
IUPAC Name2-[[3-[[(6-chloro-2-fluoro-3-methoxyphenyl)methyl-[(2S)-1-(4-chlorophenyl)-3-(dimethylamino)propan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide
SMILESCOc1ccc(Cl)c(CN(Cc2cccc(CN3C(C(=O)N[C@H]4C[C@@H]5C[C@H]([C@@H]4C)C5(C)C)CCS3(=O)=O)c2)[C@@H](Cc2ccc(Cl)cc2)CN(C)C)c1F
InChIInChI=1S/C41H53Cl2FN4O4S/c1-26-34-20-30(41(34,2)3)21-36(26)45-40(49)37-16-17-53(50,51)48(37)23-29-9-7-8-28(18-29)22-47(25-33-35(43)14-15-38(52-6)39(33)44)32(24-46(4)5)19-27-10-12-31(42)13-11-27/h7-15,18,26,30,32,34,36-37H,16-17,19-25H2,1-6H3,(H,45,49)/t26-,30-,32-,34+,36-,37?/m0/s1
InChIKeyAXTYKWAEXFVNSE-KTEXWTRESA-N
XLogP7.41
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.87
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[3-[[(6-chloro-2-fluoro-3-methoxyphenyl)methyl-[(2S)-1-(4-chlorophenyl)-3-(dimethylamino)propan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide with MolForge

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Related Compounds

2-[[3-[[(2,3-difluoro-6-methoxyphenyl)methyl-[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide
CID 52952895
2-[[3-[[(5-chloro-2-hydroxyphenyl)methyl-[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide
CID 58280477
2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[(2-hydroxy-5-methylphenyl)methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide
CID 52953357
2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[[2-(2-methylphenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 52953358
(3S,4R,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-fluoro-6-methoxyphenyl)methyl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 11686290
(3S,4R,5R)-2-[[3-[[(2-chloro-6-fluorophenyl)methyl-[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 59560745
(3S,4R,5R)-2-[[3-[[(2-chloro-6-fluorophenyl)methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 59560725
(3S,4R,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-(thiophen-2-ylmethyl)amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 59560750
(3S,4R,5R)-2-[[3-[[benzyl-[(2S)-1-(dimethylamino)pentan-2-yl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 89002071
2-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-3-oxo-N-[(2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrazole-4-carboxamide
CID 71212843
(3S,4S,5R)-4-ethyl-5-(hydroxymethyl)-2-[[3-[[(2-hydroxyphenyl)methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenyl]methyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 148967175
(3S,4R,5R)-2-[[3-[[(2-chloro-6-fluorophenyl)methyl-[(1S)-2-(dimethylamino)-1-phenylethyl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5S)-2,7,7-trimethyl-3-bicyclo[3.1.1]hept-1(6)-enyl]-1,2-oxazolidine-3-carboxamide
CID 89272439

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[(6-chloro-2-fluoro-3-methoxyphenyl)methyl-[(2S)-1-(4-chlorophenyl)-3-(dimethylamino)propan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide?
The IUPAC name of 2-[[3-[[(6-chloro-2-fluoro-3-methoxyphenyl)methyl-[(2S)-1-(4-chlorophenyl)-3-(dimethylamino)propan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide (CID 58280442) is 2-[[3-[[(6-chloro-2-fluoro-3-methoxyphenyl)methyl-[(2S)-1-(4-chlorophenyl)-3-(dimethylamino)propan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide.
What is the SMILES notation for 2-[[3-[[(6-chloro-2-fluoro-3-methoxyphenyl)methyl-[(2S)-1-(4-chlorophenyl)-3-(dimethylamino)propan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide?
The canonical SMILES for 2-[[3-[[(6-chloro-2-fluoro-3-methoxyphenyl)methyl-[(2S)-1-(4-chlorophenyl)-3-(dimethylamino)propan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide is COc1ccc(Cl)c(CN(Cc2cccc(CN3C(C(=O)N[C@H]4C[C@@H]5C[C@H]([C@@H]4C)C5(C)C)CCS3(=O)=O)c2)[C@@H](Cc2ccc(Cl)cc2)CN(C)C)c1F.
What is the InChIKey of 2-[[3-[[(6-chloro-2-fluoro-3-methoxyphenyl)methyl-[(2S)-1-(4-chlorophenyl)-3-(dimethylamino)propan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide?
The InChIKey is AXTYKWAEXFVNSE-KTEXWTRESA-N. The full InChI is InChI=1S/C41H53Cl2FN4O4S/c1-26-34-20-30(41(34,2)3)21-36(26)45-40(49)37-16-17-53(50,51)48(37)23-29-9-7-8-28(18-29)22-47(25-33-35(43)14-15-38(52-6)39(33)44)32(24-46(4)5)19-27-10-12-31(42)13-11-27/h7-15,18,26,30,32,34,36-37H,16-17,19-25H2,1-6H3,(H,45,49)/t26-,30-,32-,34+,36-,37?/m0/s1.
What are the key properties of 2-[[3-[[(6-chloro-2-fluoro-3-methoxyphenyl)methyl-[(2S)-1-(4-chlorophenyl)-3-(dimethylamino)propan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide?
2-[[3-[[(6-chloro-2-fluoro-3-methoxyphenyl)methyl-[(2S)-1-(4-chlorophenyl)-3-(dimethylamino)propan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide has a molecular weight of 787.87 g/mol, XLogP of 7.41, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[(6-chloro-2-fluoro-3-methoxyphenyl)methyl-[(2S)-1-(4-chlorophenyl)-3-(dimethylamino)propan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide is sourced from PubChem (CID 58280442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).