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

C41H54F2N4O4S — CID 52952895

IUPAC2-[[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
SMILESCOc1ccc(F)c(F)c1CN(Cc1cccc(CN2C(C(=O)N[C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)CCS2(=O)=O)c1)[C@@H](Cc1ccccc1)CN(C)C
InChIInChI=1S/C41H54F2N4O4S/c1-27-34-21-31(41(34,2)3)22-36(27)44-40(48)37-17-18-52(49,50)47(37)24-30-14-10-13-29(19-30)23-46(26-33-38(51-6)16-15-35(42)39(33)43)32(25-45(4)5)20-28-11-8-7-9-12-28/h7-16,19,27,31-32,34,36-37H,17-18,20-26H2,1-6H3,(H,44,48)/t27-,31+,32-,34-,36-,37?/m0/s1
InChIKeyOWJOWSANMMZHMG-ILVVNNBISA-N
MW736.97 g/mol
LogP6.24
Rot. Bonds14

About 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

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 (PubChem CID 52952895) has the molecular formula C41H54F2N4O4S and a molecular weight of 736.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID52952895
Molecular FormulaC41H54F2N4O4S
Molecular Weight736.97 g/mol
Exact Mass736.38
IUPAC Name2-[[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
SMILESCOc1ccc(F)c(F)c1CN(Cc1cccc(CN2C(C(=O)N[C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)CCS2(=O)=O)c1)[C@@H](Cc1ccccc1)CN(C)C
InChIInChI=1S/C41H54F2N4O4S/c1-27-34-21-31(41(34,2)3)22-36(27)44-40(48)37-17-18-52(49,50)47(37)24-30-14-10-13-29(19-30)23-46(26-33-38(51-6)16-15-35(42)39(33)43)32(25-45(4)5)20-28-11-8-7-9-12-28/h7-16,19,27,31-32,34,36-37H,17-18,20-26H2,1-6H3,(H,44,48)/t27-,31+,32-,34-,36-,37?/m0/s1
InChIKeyOWJOWSANMMZHMG-ILVVNNBISA-N
XLogP6.24
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.97
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(F)c(F)c1CN(Cc1cccc(CN2C(C(=O)N[C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)CCS2(=O)=O)c1)[C@@H](Cc1ccccc1)CN(C)C.
What is the InChIKey of 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?
The InChIKey is OWJOWSANMMZHMG-ILVVNNBISA-N. The full InChI is InChI=1S/C41H54F2N4O4S/c1-27-34-21-31(41(34,2)3)22-36(27)44-40(48)37-17-18-52(49,50)47(37)24-30-14-10-13-29(19-30)23-46(26-33-38(51-6)16-15-35(42)39(33)43)32(25-45(4)5)20-28-11-8-7-9-12-28/h7-16,19,27,31-32,34,36-37H,17-18,20-26H2,1-6H3,(H,44,48)/t27-,31+,32-,34-,36-,37?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 736.97 g/mol, XLogP of 6.24, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 52952895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).