4-[3,5-dichloro-4-[(R)-morpholin-4-yl-(2-oxopyrrolidin-3-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid

C24H23Cl2F3N2O6 — CID 68947026

IUPAC4-[3,5-dichloro-4-[(R)-morpholin-4-yl-(2-oxopyrrolidin-3-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1ccc(-c2cc(Cl)c([C@@H](C3CCNC3=O)N3CCOCC3)c(Cl)c2)cc1
InChIInChI=1S/C22H22Cl2N2O4.C2HF3O2/c23-17-11-15(13-1-3-14(4-2-13)22(28)29)12-18(24)19(17)20(16-5-6-25-21(16)27)26-7-9-30-10-8-26;3-2(4,5)1(6)7/h1-4,11-12,16,20H,5-10H2,(H,25,27)(H,28,29);(H,6,7)/t16?,20-;/m1./s1
InChIKeyLOQICJXOWBYDMP-ALAWQYECSA-N
MW563.36 g/mol
LogP4.50
Rot. Bonds5

About 4-[3,5-dichloro-4-[(R)-morpholin-4-yl-(2-oxopyrrolidin-3-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid

4-[3,5-dichloro-4-[(R)-morpholin-4-yl-(2-oxopyrrolidin-3-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 68947026) has the molecular formula C24H23Cl2F3N2O6 and a molecular weight of 563.36 g/mol. Its IUPAC name is 4-[3,5-dichloro-4-[(R)-morpholin-4-yl-(2-oxopyrrolidin-3-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[3,5-dichloro-4-[(R)-morpholin-4-yl-(2-oxopyrrolidin-3-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID68947026
Molecular FormulaC24H23Cl2F3N2O6
Molecular Weight563.36 g/mol
Exact Mass562.09
IUPAC Name4-[3,5-dichloro-4-[(R)-morpholin-4-yl-(2-oxopyrrolidin-3-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1ccc(-c2cc(Cl)c([C@@H](C3CCNC3=O)N3CCOCC3)c(Cl)c2)cc1
InChIInChI=1S/C22H22Cl2N2O4.C2HF3O2/c23-17-11-15(13-1-3-14(4-2-13)22(28)29)12-18(24)19(17)20(16-5-6-25-21(16)27)26-7-9-30-10-8-26;3-2(4,5)1(6)7/h1-4,11-12,16,20H,5-10H2,(H,25,27)(H,28,29);(H,6,7)/t16?,20-;/m1./s1
InChIKeyLOQICJXOWBYDMP-ALAWQYECSA-N
XLogP4.50
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.36
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-dichloro-4-[(R)-morpholin-4-yl-(2-oxopyrrolidin-3-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[3,5-dichloro-4-[(R)-morpholin-4-yl-(2-oxopyrrolidin-3-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid (CID 68947026) is 4-[3,5-dichloro-4-[(R)-morpholin-4-yl-(2-oxopyrrolidin-3-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[3,5-dichloro-4-[(R)-morpholin-4-yl-(2-oxopyrrolidin-3-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[3,5-dichloro-4-[(R)-morpholin-4-yl-(2-oxopyrrolidin-3-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1ccc(-c2cc(Cl)c([C@@H](C3CCNC3=O)N3CCOCC3)c(Cl)c2)cc1.
What is the InChIKey of 4-[3,5-dichloro-4-[(R)-morpholin-4-yl-(2-oxopyrrolidin-3-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is LOQICJXOWBYDMP-ALAWQYECSA-N. The full InChI is InChI=1S/C22H22Cl2N2O4.C2HF3O2/c23-17-11-15(13-1-3-14(4-2-13)22(28)29)12-18(24)19(17)20(16-5-6-25-21(16)27)26-7-9-30-10-8-26;3-2(4,5)1(6)7/h1-4,11-12,16,20H,5-10H2,(H,25,27)(H,28,29);(H,6,7)/t16?,20-;/m1./s1.
What are the key properties of 4-[3,5-dichloro-4-[(R)-morpholin-4-yl-(2-oxopyrrolidin-3-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
4-[3,5-dichloro-4-[(R)-morpholin-4-yl-(2-oxopyrrolidin-3-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 563.36 g/mol, XLogP of 4.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-dichloro-4-[(R)-morpholin-4-yl-(2-oxopyrrolidin-3-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68947026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).