3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid

C33H34Cl2F2N2O5 — CID 135281618

IUPAC3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid
SMILESCCC(O)(c1cc(F)c2c(c1)C(=O)N(C(CC(=O)O)c1ccc(Cl)cc1)[C@@]2(OC)c1ccc(Cl)cc1)C1(F)CCN(C)CC1
InChIInChI=1S/C33H34Cl2F2N2O5/c1-4-32(43,31(37)13-15-38(2)16-14-31)22-17-25-29(26(36)18-22)33(44-3,21-7-11-24(35)12-8-21)39(30(25)42)27(19-28(40)41)20-5-9-23(34)10-6-20/h5-12,17-18,27,43H,4,13-16,19H2,1-3H3,(H,40,41)/t27?,32?,33-/m1/s1
InChIKeyUASWWYBCWGDNKX-PNOWDVOFSA-N
MW647.55 g/mol
LogP6.68
Rot. Bonds9

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

3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid (PubChem CID 135281618) has the molecular formula C33H34Cl2F2N2O5 and a molecular weight of 647.55 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid
PubChem CID135281618
Molecular FormulaC33H34Cl2F2N2O5
Molecular Weight647.55 g/mol
Exact Mass646.18
IUPAC Name3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid
SMILESCCC(O)(c1cc(F)c2c(c1)C(=O)N(C(CC(=O)O)c1ccc(Cl)cc1)[C@@]2(OC)c1ccc(Cl)cc1)C1(F)CCN(C)CC1
InChIInChI=1S/C33H34Cl2F2N2O5/c1-4-32(43,31(37)13-15-38(2)16-14-31)22-17-25-29(26(36)18-22)33(44-3,21-7-11-24(35)12-8-21)39(30(25)42)27(19-28(40)41)20-5-9-23(34)10-6-20/h5-12,17-18,27,43H,4,13-16,19H2,1-3H3,(H,40,41)/t27?,32?,33-/m1/s1
InChIKeyUASWWYBCWGDNKX-PNOWDVOFSA-N
XLogP6.68
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.55
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid
CID 170204220
(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-3-[(2R)-2-hydroxypropoxy]isoindol-1-one
CID 135282403
3-[(1R)-5-bromo-1-(4-chlorophenyl)-7-fluoro-1-[(3-fluorooxetan-3-yl)methoxy]-3-oxoisoindol-2-yl]-3-(4-chlorophenyl)propanoic acid
CID 135281714
2-(4-chlorobenzoyl)-3-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]benzoic acid;(3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid;ethyl (3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-1-hydroxy-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-3-oxoisoindol-2-yl]propanoate;ethyl (3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]propanoate
CID 161160384
3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)propyl]-4-fluoro-6-[hydroxy(oxan-4-yl)methyl]-3-methoxyisoindol-1-one
CID 142440922
(3R)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-3-methoxy-3H-isoindol-1-one
CID 170152172
(2S,3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]-2-methylpropanoic acid;2-trimethylsilylethyl (2S,3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]-2-methylpropanoate
CID 158652618
prop-2-enyl (2S,3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]-2-methylpropanoate
CID 135281751
ethyl (3S)-3-[(1R)-5-acetyl-1-(4-chlorophenyl)-7-fluoro-1-[(3-fluorooxetan-3-yl)methoxy]-3-oxoisoindol-2-yl]-3-(4-chlorophenyl)propanoate
CID 137411537
6-bromo-3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)propyl]-4-fluoro-3-methoxyisoindol-1-one;2-iodosulfanylethyl formate
CID 142440937
(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-[1-(4-fluoropiperidin-4-yl)-1-hydroxypropyl]-3-[(1S)-3-oxocyclopentyl]oxyisoindol-1-one
CID 175309509
3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(1-cyclohexyl-1-hydroxypropyl)-4-fluoro-3-methoxyisoindol-1-one
CID 145283200

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid (CID 135281618) is 3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid is CCC(O)(c1cc(F)c2c(c1)C(=O)N(C(CC(=O)O)c1ccc(Cl)cc1)[C@@]2(OC)c1ccc(Cl)cc1)C1(F)CCN(C)CC1.
What is the InChIKey of 3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid?
The InChIKey is UASWWYBCWGDNKX-PNOWDVOFSA-N. The full InChI is InChI=1S/C33H34Cl2F2N2O5/c1-4-32(43,31(37)13-15-38(2)16-14-31)22-17-25-29(26(36)18-22)33(44-3,21-7-11-24(35)12-8-21)39(30(25)42)27(19-28(40)41)20-5-9-23(34)10-6-20/h5-12,17-18,27,43H,4,13-16,19H2,1-3H3,(H,40,41)/t27?,32?,33-/m1/s1.
What are the key properties of 3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid?
3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid has a molecular weight of 647.55 g/mol, XLogP of 6.68, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid is sourced from PubChem (CID 135281618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).