(4S)-4-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(1-methylpyrazol-3-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]butanoic acid

C32H30Cl2FN3O5 — CID 135281496

IUPAC(4S)-4-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(1-methylpyrazol-3-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]butanoic acid
SMILESCCC(O)(c1cc(F)c2c(c1)C(=O)N([C@@H](CCC(=O)O)c1ccc(Cl)cc1)[C@@]2(OC)c1ccc(Cl)cc1)c1ccn(C)n1
InChIInChI=1S/C32H30Cl2FN3O5/c1-4-31(42,27-15-16-37(2)36-27)21-17-24-29(25(35)18-21)32(43-3,20-7-11-23(34)12-8-20)38(30(24)41)26(13-14-28(39)40)19-5-9-22(33)10-6-19/h5-12,15-18,26,42H,4,13-14H2,1-3H3,(H,39,40)/t26-,31?,32+/m0/s1
InChIKeyACCSRYKZIIOHIZ-LTZUXFEUSA-N
MW626.51 g/mol
LogP6.42
Rot. Bonds10

About (4S)-4-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(1-methylpyrazol-3-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]butanoic acid

(4S)-4-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(1-methylpyrazol-3-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]butanoic acid (PubChem CID 135281496) has the molecular formula C32H30Cl2FN3O5 and a molecular weight of 626.51 g/mol. Its IUPAC name is (4S)-4-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(1-methylpyrazol-3-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]butanoic acid.

Molecular Properties

Compound Name(4S)-4-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(1-methylpyrazol-3-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]butanoic acid
PubChem CID135281496
Molecular FormulaC32H30Cl2FN3O5
Molecular Weight626.51 g/mol
Exact Mass625.15
IUPAC Name(4S)-4-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(1-methylpyrazol-3-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]butanoic acid
SMILESCCC(O)(c1cc(F)c2c(c1)C(=O)N([C@@H](CCC(=O)O)c1ccc(Cl)cc1)[C@@]2(OC)c1ccc(Cl)cc1)c1ccn(C)n1
InChIInChI=1S/C32H30Cl2FN3O5/c1-4-31(42,27-15-16-37(2)36-27)21-17-24-29(25(35)18-21)32(43-3,20-7-11-23(34)12-8-20)38(30(24)41)26(13-14-28(39)40)19-5-9-22(33)10-6-19/h5-12,15-18,26,42H,4,13-14H2,1-3H3,(H,39,40)/t26-,31?,32+/m0/s1
InChIKeyACCSRYKZIIOHIZ-LTZUXFEUSA-N
XLogP6.42
TPSA104.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.51
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S)-4-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(1-methylpyrazol-3-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(1-methylpyrazol-3-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]butanoic acid?
The IUPAC name of (4S)-4-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(1-methylpyrazol-3-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]butanoic acid (CID 135281496) is (4S)-4-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(1-methylpyrazol-3-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]butanoic acid.
What is the SMILES notation for (4S)-4-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(1-methylpyrazol-3-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]butanoic acid?
The canonical SMILES for (4S)-4-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(1-methylpyrazol-3-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]butanoic acid is CCC(O)(c1cc(F)c2c(c1)C(=O)N([C@@H](CCC(=O)O)c1ccc(Cl)cc1)[C@@]2(OC)c1ccc(Cl)cc1)c1ccn(C)n1.
What is the InChIKey of (4S)-4-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(1-methylpyrazol-3-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]butanoic acid?
The InChIKey is ACCSRYKZIIOHIZ-LTZUXFEUSA-N. The full InChI is InChI=1S/C32H30Cl2FN3O5/c1-4-31(42,27-15-16-37(2)36-27)21-17-24-29(25(35)18-21)32(43-3,20-7-11-23(34)12-8-20)38(30(24)41)26(13-14-28(39)40)19-5-9-22(33)10-6-19/h5-12,15-18,26,42H,4,13-14H2,1-3H3,(H,39,40)/t26-,31?,32+/m0/s1.
What are the key properties of (4S)-4-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(1-methylpyrazol-3-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]butanoic acid?
(4S)-4-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(1-methylpyrazol-3-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]butanoic acid has a molecular weight of 626.51 g/mol, XLogP of 6.42, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(1-methylpyrazol-3-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]butanoic acid is sourced from PubChem (CID 135281496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).