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

C24H23Cl2F2NO3 — CID 68849723

IUPAC4-[3,5-dichloro-4-[(4,4-difluorocyclohexyl)-(2-oxopyrrolidin-3-yl)methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(Cl)c(C(C3CCC(F)(F)CC3)C3CCNC3=O)c(Cl)c2)cc1
InChIInChI=1S/C24H23Cl2F2NO3/c25-18-11-16(13-1-3-15(4-2-13)23(31)32)12-19(26)21(18)20(17-7-10-29-22(17)30)14-5-8-24(27,28)9-6-14/h1-4,11-12,14,17,20H,5-10H2,(H,29,30)(H,31,32)
InChIKeyUGKAZPZRHHGKGR-UHFFFAOYSA-N
MW482.35 g/mol
LogP6.40
Rot. Bonds5

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

4-[3,5-dichloro-4-[(4,4-difluorocyclohexyl)-(2-oxopyrrolidin-3-yl)methyl]phenyl]benzoic acid (PubChem CID 68849723) has the molecular formula C24H23Cl2F2NO3 and a molecular weight of 482.35 g/mol. Its IUPAC name is 4-[3,5-dichloro-4-[(4,4-difluorocyclohexyl)-(2-oxopyrrolidin-3-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3,5-dichloro-4-[(4,4-difluorocyclohexyl)-(2-oxopyrrolidin-3-yl)methyl]phenyl]benzoic acid
PubChem CID68849723
Molecular FormulaC24H23Cl2F2NO3
Molecular Weight482.35 g/mol
Exact Mass481.10
IUPAC Name4-[3,5-dichloro-4-[(4,4-difluorocyclohexyl)-(2-oxopyrrolidin-3-yl)methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(Cl)c(C(C3CCC(F)(F)CC3)C3CCNC3=O)c(Cl)c2)cc1
InChIInChI=1S/C24H23Cl2F2NO3/c25-18-11-16(13-1-3-15(4-2-13)23(31)32)12-19(26)21(18)20(17-7-10-29-22(17)30)14-5-8-24(27,28)9-6-14/h1-4,11-12,14,17,20H,5-10H2,(H,29,30)(H,31,32)
InChIKeyUGKAZPZRHHGKGR-UHFFFAOYSA-N
XLogP6.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.35
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-dichloro-4-[(4,4-difluorocyclohexyl)-(2-oxopyrrolidin-3-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 4-[3,5-dichloro-4-[(4,4-difluorocyclohexyl)-(2-oxopyrrolidin-3-yl)methyl]phenyl]benzoic acid (CID 68849723) is 4-[3,5-dichloro-4-[(4,4-difluorocyclohexyl)-(2-oxopyrrolidin-3-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[3,5-dichloro-4-[(4,4-difluorocyclohexyl)-(2-oxopyrrolidin-3-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 4-[3,5-dichloro-4-[(4,4-difluorocyclohexyl)-(2-oxopyrrolidin-3-yl)methyl]phenyl]benzoic acid is O=C(O)c1ccc(-c2cc(Cl)c(C(C3CCC(F)(F)CC3)C3CCNC3=O)c(Cl)c2)cc1.
What is the InChIKey of 4-[3,5-dichloro-4-[(4,4-difluorocyclohexyl)-(2-oxopyrrolidin-3-yl)methyl]phenyl]benzoic acid?
The InChIKey is UGKAZPZRHHGKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2F2NO3/c25-18-11-16(13-1-3-15(4-2-13)23(31)32)12-19(26)21(18)20(17-7-10-29-22(17)30)14-5-8-24(27,28)9-6-14/h1-4,11-12,14,17,20H,5-10H2,(H,29,30)(H,31,32).
What are the key properties of 4-[3,5-dichloro-4-[(4,4-difluorocyclohexyl)-(2-oxopyrrolidin-3-yl)methyl]phenyl]benzoic acid?
4-[3,5-dichloro-4-[(4,4-difluorocyclohexyl)-(2-oxopyrrolidin-3-yl)methyl]phenyl]benzoic acid has a molecular weight of 482.35 g/mol, XLogP of 6.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-dichloro-4-[(4,4-difluorocyclohexyl)-(2-oxopyrrolidin-3-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 68849723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).