4-[3,5-dichloro-4-[[(3R)-1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid

C24H23Cl2F2NO3 — CID 59515433

IUPAC4-[3,5-dichloro-4-[[(3R)-1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(Cl)c(C[C@@H]3CCN(C4CCC(F)(F)CC4)C3=O)c(Cl)c2)cc1
InChIInChI=1S/C24H23Cl2F2NO3/c25-20-12-17(14-1-3-15(4-2-14)23(31)32)13-21(26)19(20)11-16-7-10-29(22(16)30)18-5-8-24(27,28)9-6-18/h1-4,12-13,16,18H,5-11H2,(H,31,32)/t16-/m0/s1
InChIKeyRBXQDAZSSWYLOX-INIZCTEOSA-N
MW482.35 g/mol
LogP6.33
Rot. Bonds5

About 4-[3,5-dichloro-4-[[(3R)-1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid

4-[3,5-dichloro-4-[[(3R)-1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid (PubChem CID 59515433) has the molecular formula C24H23Cl2F2NO3 and a molecular weight of 482.35 g/mol. Its IUPAC name is 4-[3,5-dichloro-4-[[(3R)-1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3,5-dichloro-4-[[(3R)-1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid
PubChem CID59515433
Molecular FormulaC24H23Cl2F2NO3
Molecular Weight482.35 g/mol
Exact Mass481.10
IUPAC Name4-[3,5-dichloro-4-[[(3R)-1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(Cl)c(C[C@@H]3CCN(C4CCC(F)(F)CC4)C3=O)c(Cl)c2)cc1
InChIInChI=1S/C24H23Cl2F2NO3/c25-20-12-17(14-1-3-15(4-2-14)23(31)32)13-21(26)19(20)11-16-7-10-29(22(16)30)18-5-8-24(27,28)9-6-18/h1-4,12-13,16,18H,5-11H2,(H,31,32)/t16-/m0/s1
InChIKeyRBXQDAZSSWYLOX-INIZCTEOSA-N
XLogP6.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.35
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-dichloro-4-[[(3R)-1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 4-[3,5-dichloro-4-[[(3R)-1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid (CID 59515433) is 4-[3,5-dichloro-4-[[(3R)-1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[3,5-dichloro-4-[[(3R)-1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 4-[3,5-dichloro-4-[[(3R)-1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid is O=C(O)c1ccc(-c2cc(Cl)c(C[C@@H]3CCN(C4CCC(F)(F)CC4)C3=O)c(Cl)c2)cc1.
What is the InChIKey of 4-[3,5-dichloro-4-[[(3R)-1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid?
The InChIKey is RBXQDAZSSWYLOX-INIZCTEOSA-N. The full InChI is InChI=1S/C24H23Cl2F2NO3/c25-20-12-17(14-1-3-15(4-2-14)23(31)32)13-21(26)19(20)11-16-7-10-29(22(16)30)18-5-8-24(27,28)9-6-18/h1-4,12-13,16,18H,5-11H2,(H,31,32)/t16-/m0/s1.
What are the key properties of 4-[3,5-dichloro-4-[[(3R)-1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid?
4-[3,5-dichloro-4-[[(3R)-1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid has a molecular weight of 482.35 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-dichloro-4-[[(3R)-1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 59515433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).