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

C25H25Cl2F2NO3 — CID 59515432

IUPACmethyl 4-[3,5-dichloro-4-[[(3R)-1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(Cl)c(C[C@@H]3CCN(C4CCC(F)(F)CC4)C3=O)c(Cl)c2)cc1
InChIInChI=1S/C25H25Cl2F2NO3/c1-33-24(32)16-4-2-15(3-5-16)18-13-21(26)20(22(27)14-18)12-17-8-11-30(23(17)31)19-6-9-25(28,29)10-7-19/h2-5,13-14,17,19H,6-12H2,1H3/t17-/m0/s1
InChIKeyABMGMVVQYFPXDH-KRWDZBQOSA-N
MW496.38 g/mol
LogP6.42
Rot. Bonds5

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

methyl 4-[3,5-dichloro-4-[[(3R)-1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoate (PubChem CID 59515432) has the molecular formula C25H25Cl2F2NO3 and a molecular weight of 496.38 g/mol. Its IUPAC name is methyl 4-[3,5-dichloro-4-[[(3R)-1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3,5-dichloro-4-[[(3R)-1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoate
PubChem CID59515432
Molecular FormulaC25H25Cl2F2NO3
Molecular Weight496.38 g/mol
Exact Mass495.12
IUPAC Namemethyl 4-[3,5-dichloro-4-[[(3R)-1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(Cl)c(C[C@@H]3CCN(C4CCC(F)(F)CC4)C3=O)c(Cl)c2)cc1
InChIInChI=1S/C25H25Cl2F2NO3/c1-33-24(32)16-4-2-15(3-5-16)18-13-21(26)20(22(27)14-18)12-17-8-11-30(23(17)31)19-6-9-25(28,29)10-7-19/h2-5,13-14,17,19H,6-12H2,1H3/t17-/m0/s1
InChIKeyABMGMVVQYFPXDH-KRWDZBQOSA-N
XLogP6.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.38
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-[3,5-dichloro-4-[[(3R)-1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3,5-dichloro-4-[[(3R)-1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoate?
The IUPAC name of methyl 4-[3,5-dichloro-4-[[(3R)-1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoate (CID 59515432) is methyl 4-[3,5-dichloro-4-[[(3R)-1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 4-[3,5-dichloro-4-[[(3R)-1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoate?
The canonical SMILES for methyl 4-[3,5-dichloro-4-[[(3R)-1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoate is COC(=O)c1ccc(-c2cc(Cl)c(C[C@@H]3CCN(C4CCC(F)(F)CC4)C3=O)c(Cl)c2)cc1.
What is the InChIKey of methyl 4-[3,5-dichloro-4-[[(3R)-1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoate?
The InChIKey is ABMGMVVQYFPXDH-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H25Cl2F2NO3/c1-33-24(32)16-4-2-15(3-5-16)18-13-21(26)20(22(27)14-18)12-17-8-11-30(23(17)31)19-6-9-25(28,29)10-7-19/h2-5,13-14,17,19H,6-12H2,1H3/t17-/m0/s1.
What are the key properties of methyl 4-[3,5-dichloro-4-[[(3R)-1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoate?
methyl 4-[3,5-dichloro-4-[[(3R)-1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoate has a molecular weight of 496.38 g/mol, XLogP of 6.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3,5-dichloro-4-[[(3R)-1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 59515432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).