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

C33H35Cl2FN2O5 — CID 154733018

IUPAC3-[4-[(1S)-1-[1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-7-fluoro-1-methoxy-3-oxoisoindol-5-yl]-1-hydroxypropyl]piperidin-1-yl]propanoic acid
SMILESCC[C@@](O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cc1)C2(OC)c1ccc(Cl)cc1)C1CCN(CCC(=O)O)CC1
InChIInChI=1S/C33H35Cl2FN2O5/c1-3-32(42,22-12-15-37(16-13-22)17-14-29(39)40)24-18-27-30(28(36)19-24)33(43-2,23-6-10-26(35)11-7-23)38(31(27)41)20-21-4-8-25(34)9-5-21/h4-11,18-19,22,42H,3,12-17,20H2,1-2H3,(H,39,40)/t32-,33?/m0/s1
InChIKeyZKUGFHUACFYRES-JEFWXSHNSA-N
MW629.56 g/mol
LogP6.42
Rot. Bonds10

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

3-[4-[(1S)-1-[1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-7-fluoro-1-methoxy-3-oxoisoindol-5-yl]-1-hydroxypropyl]piperidin-1-yl]propanoic acid (PubChem CID 154733018) has the molecular formula C33H35Cl2FN2O5 and a molecular weight of 629.56 g/mol. Its IUPAC name is 3-[4-[(1S)-1-[1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-7-fluoro-1-methoxy-3-oxoisoindol-5-yl]-1-hydroxypropyl]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(1S)-1-[1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-7-fluoro-1-methoxy-3-oxoisoindol-5-yl]-1-hydroxypropyl]piperidin-1-yl]propanoic acid
PubChem CID154733018
Molecular FormulaC33H35Cl2FN2O5
Molecular Weight629.56 g/mol
Exact Mass628.19
IUPAC Name3-[4-[(1S)-1-[1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-7-fluoro-1-methoxy-3-oxoisoindol-5-yl]-1-hydroxypropyl]piperidin-1-yl]propanoic acid
SMILESCC[C@@](O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cc1)C2(OC)c1ccc(Cl)cc1)C1CCN(CCC(=O)O)CC1
InChIInChI=1S/C33H35Cl2FN2O5/c1-3-32(42,22-12-15-37(16-13-22)17-14-29(39)40)24-18-27-30(28(36)19-24)33(43-2,23-6-10-26(35)11-7-23)38(31(27)41)20-21-4-8-25(34)9-5-21/h4-11,18-19,22,42H,3,12-17,20H2,1-2H3,(H,39,40)/t32-,33?/m0/s1
InChIKeyZKUGFHUACFYRES-JEFWXSHNSA-N
XLogP6.42
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.56
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-[(1S)-1-[1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-7-fluoro-1-methoxy-3-oxoisoindol-5-yl]-1-hydroxypropyl]piperidin-1-yl]propanoic acid 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 135281761
CID 135281761
CID 154732995
CID 154732995
CID 154733005
CID 154733005

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1S)-1-[1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-7-fluoro-1-methoxy-3-oxoisoindol-5-yl]-1-hydroxypropyl]piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(1S)-1-[1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-7-fluoro-1-methoxy-3-oxoisoindol-5-yl]-1-hydroxypropyl]piperidin-1-yl]propanoic acid (CID 154733018) is 3-[4-[(1S)-1-[1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-7-fluoro-1-methoxy-3-oxoisoindol-5-yl]-1-hydroxypropyl]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(1S)-1-[1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-7-fluoro-1-methoxy-3-oxoisoindol-5-yl]-1-hydroxypropyl]piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(1S)-1-[1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-7-fluoro-1-methoxy-3-oxoisoindol-5-yl]-1-hydroxypropyl]piperidin-1-yl]propanoic acid is CC[C@@](O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cc1)C2(OC)c1ccc(Cl)cc1)C1CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-[(1S)-1-[1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-7-fluoro-1-methoxy-3-oxoisoindol-5-yl]-1-hydroxypropyl]piperidin-1-yl]propanoic acid?
The InChIKey is ZKUGFHUACFYRES-JEFWXSHNSA-N. The full InChI is InChI=1S/C33H35Cl2FN2O5/c1-3-32(42,22-12-15-37(16-13-22)17-14-29(39)40)24-18-27-30(28(36)19-24)33(43-2,23-6-10-26(35)11-7-23)38(31(27)41)20-21-4-8-25(34)9-5-21/h4-11,18-19,22,42H,3,12-17,20H2,1-2H3,(H,39,40)/t32-,33?/m0/s1.
What are the key properties of 3-[4-[(1S)-1-[1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-7-fluoro-1-methoxy-3-oxoisoindol-5-yl]-1-hydroxypropyl]piperidin-1-yl]propanoic acid?
3-[4-[(1S)-1-[1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-7-fluoro-1-methoxy-3-oxoisoindol-5-yl]-1-hydroxypropyl]piperidin-1-yl]propanoic acid has a molecular weight of 629.56 g/mol, XLogP of 6.42, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1S)-1-[1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-7-fluoro-1-methoxy-3-oxoisoindol-5-yl]-1-hydroxypropyl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 154733018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).