methyl 3-[4-[(1S)-1-[(1R)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-7-fluoro-1-methoxy-3-oxoisoindol-5-yl]-1-hydroxypropyl]piperidin-1-yl]propanoate

C34H37Cl2FN2O5 — CID 135281761

IUPACmethyl 3-[4-[(1S)-1-[(1R)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-7-fluoro-1-methoxy-3-oxoisoindol-5-yl]-1-hydroxypropyl]piperidin-1-yl]propanoate
SMILESCC[C@@](O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cc1)[C@@]2(OC)c1ccc(Cl)cc1)C1CCN(CCC(=O)OC)CC1
InChIInChI=1S/C34H37Cl2FN2O5/c1-4-33(42,23-13-16-38(17-14-23)18-15-30(40)43-2)25-19-28-31(29(37)20-25)34(44-3,24-7-11-27(36)12-8-24)39(32(28)41)21-22-5-9-26(35)10-6-22/h5-12,19-20,23,42H,4,13-18,21H2,1-3H3/t33-,34+/m0/s1
InChIKeyATEBGPCVCPBSLM-SZAHLOSFSA-N
MW643.58 g/mol
LogP6.51
Rot. Bonds10

About methyl 3-[4-[(1S)-1-[(1R)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-7-fluoro-1-methoxy-3-oxoisoindol-5-yl]-1-hydroxypropyl]piperidin-1-yl]propanoate

methyl 3-[4-[(1S)-1-[(1R)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-7-fluoro-1-methoxy-3-oxoisoindol-5-yl]-1-hydroxypropyl]piperidin-1-yl]propanoate (PubChem CID 135281761) has the molecular formula C34H37Cl2FN2O5 and a molecular weight of 643.58 g/mol. Its IUPAC name is methyl 3-[4-[(1S)-1-[(1R)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-7-fluoro-1-methoxy-3-oxoisoindol-5-yl]-1-hydroxypropyl]piperidin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(1S)-1-[(1R)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-7-fluoro-1-methoxy-3-oxoisoindol-5-yl]-1-hydroxypropyl]piperidin-1-yl]propanoate
PubChem CID135281761
Molecular FormulaC34H37Cl2FN2O5
Molecular Weight643.58 g/mol
Exact Mass642.21
IUPAC Namemethyl 3-[4-[(1S)-1-[(1R)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-7-fluoro-1-methoxy-3-oxoisoindol-5-yl]-1-hydroxypropyl]piperidin-1-yl]propanoate
SMILESCC[C@@](O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cc1)[C@@]2(OC)c1ccc(Cl)cc1)C1CCN(CCC(=O)OC)CC1
InChIInChI=1S/C34H37Cl2FN2O5/c1-4-33(42,23-13-16-38(17-14-23)18-15-30(40)43-2)25-19-28-31(29(37)20-25)34(44-3,24-7-11-27(36)12-8-24)39(32(28)41)21-22-5-9-26(35)10-6-22/h5-12,19-20,23,42H,4,13-18,21H2,1-3H3/t33-,34+/m0/s1
InChIKeyATEBGPCVCPBSLM-SZAHLOSFSA-N
XLogP6.51
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.58
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[4-[(1S)-1-[(1R)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-7-fluoro-1-methoxy-3-oxoisoindol-5-yl]-1-hydroxypropyl]piperidin-1-yl]propanoate with MolForge

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Related Compounds

CID 135281467
CID 135281467
CID 135281465
CID 135281465
CID 135281635
CID 135281635
CID 135281669
CID 135281669
CID 145765584
CID 145765584
CID 145765596
CID 145765596
CID 135281416
CID 135281416
CID 135281444
CID 135281444
CID 135281674
CID 135281674
CID 154732995
CID 154732995
CID 154733005
CID 154733005
CID 154733018
CID 154733018

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(1S)-1-[(1R)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-7-fluoro-1-methoxy-3-oxoisoindol-5-yl]-1-hydroxypropyl]piperidin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-[(1S)-1-[(1R)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-7-fluoro-1-methoxy-3-oxoisoindol-5-yl]-1-hydroxypropyl]piperidin-1-yl]propanoate (CID 135281761) is methyl 3-[4-[(1S)-1-[(1R)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-7-fluoro-1-methoxy-3-oxoisoindol-5-yl]-1-hydroxypropyl]piperidin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-[(1S)-1-[(1R)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-7-fluoro-1-methoxy-3-oxoisoindol-5-yl]-1-hydroxypropyl]piperidin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-[(1S)-1-[(1R)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-7-fluoro-1-methoxy-3-oxoisoindol-5-yl]-1-hydroxypropyl]piperidin-1-yl]propanoate is CC[C@@](O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cc1)[C@@]2(OC)c1ccc(Cl)cc1)C1CCN(CCC(=O)OC)CC1.
What is the InChIKey of methyl 3-[4-[(1S)-1-[(1R)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-7-fluoro-1-methoxy-3-oxoisoindol-5-yl]-1-hydroxypropyl]piperidin-1-yl]propanoate?
The InChIKey is ATEBGPCVCPBSLM-SZAHLOSFSA-N. The full InChI is InChI=1S/C34H37Cl2FN2O5/c1-4-33(42,23-13-16-38(17-14-23)18-15-30(40)43-2)25-19-28-31(29(37)20-25)34(44-3,24-7-11-27(36)12-8-24)39(32(28)41)21-22-5-9-26(35)10-6-22/h5-12,19-20,23,42H,4,13-18,21H2,1-3H3/t33-,34+/m0/s1.
What are the key properties of methyl 3-[4-[(1S)-1-[(1R)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-7-fluoro-1-methoxy-3-oxoisoindol-5-yl]-1-hydroxypropyl]piperidin-1-yl]propanoate?
methyl 3-[4-[(1S)-1-[(1R)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-7-fluoro-1-methoxy-3-oxoisoindol-5-yl]-1-hydroxypropyl]piperidin-1-yl]propanoate has a molecular weight of 643.58 g/mol, XLogP of 6.51, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(1S)-1-[(1R)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-7-fluoro-1-methoxy-3-oxoisoindol-5-yl]-1-hydroxypropyl]piperidin-1-yl]propanoate is sourced from PubChem (CID 135281761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).