1-[(3S)-3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-4,4-difluorocyclohexyl]pyrrolidin-2-one

C17H19Cl2F2NO2 — CID 68847856

IUPAC1-[(3S)-3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-4,4-difluorocyclohexyl]pyrrolidin-2-one
SMILESO=C1CCCN1C1CCC(F)(F)[C@@H](Cc2c(Cl)cc(O)cc2Cl)C1
InChIInChI=1S/C17H19Cl2F2NO2/c18-14-8-12(23)9-15(19)13(14)7-10-6-11(3-4-17(10,20)21)22-5-1-2-16(22)24/h8-11,23H,1-7H2/t10-,11?/m1/s1
InChIKeyJBTIJZVSJUGGEW-NFJWQWPMSA-N
MW378.25 g/mol
LogP4.67
Rot. Bonds3

About 1-[(3S)-3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-4,4-difluorocyclohexyl]pyrrolidin-2-one

1-[(3S)-3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-4,4-difluorocyclohexyl]pyrrolidin-2-one (PubChem CID 68847856) has the molecular formula C17H19Cl2F2NO2 and a molecular weight of 378.25 g/mol. Its IUPAC name is 1-[(3S)-3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-4,4-difluorocyclohexyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(3S)-3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-4,4-difluorocyclohexyl]pyrrolidin-2-one
PubChem CID68847856
Molecular FormulaC17H19Cl2F2NO2
Molecular Weight378.25 g/mol
Exact Mass377.08
IUPAC Name1-[(3S)-3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-4,4-difluorocyclohexyl]pyrrolidin-2-one
SMILESO=C1CCCN1C1CCC(F)(F)[C@@H](Cc2c(Cl)cc(O)cc2Cl)C1
InChIInChI=1S/C17H19Cl2F2NO2/c18-14-8-12(23)9-15(19)13(14)7-10-6-11(3-4-17(10,20)21)22-5-1-2-16(22)24/h8-11,23H,1-7H2/t10-,11?/m1/s1
InChIKeyJBTIJZVSJUGGEW-NFJWQWPMSA-N
XLogP4.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.25
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(3S)-3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-4,4-difluorocyclohexyl]pyrrolidin-2-one 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 1-[(3S)-3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-4,4-difluorocyclohexyl]pyrrolidin-2-one?
The IUPAC name of 1-[(3S)-3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-4,4-difluorocyclohexyl]pyrrolidin-2-one (CID 68847856) is 1-[(3S)-3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-4,4-difluorocyclohexyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(3S)-3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-4,4-difluorocyclohexyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(3S)-3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-4,4-difluorocyclohexyl]pyrrolidin-2-one is O=C1CCCN1C1CCC(F)(F)[C@@H](Cc2c(Cl)cc(O)cc2Cl)C1.
What is the InChIKey of 1-[(3S)-3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-4,4-difluorocyclohexyl]pyrrolidin-2-one?
The InChIKey is JBTIJZVSJUGGEW-NFJWQWPMSA-N. The full InChI is InChI=1S/C17H19Cl2F2NO2/c18-14-8-12(23)9-15(19)13(14)7-10-6-11(3-4-17(10,20)21)22-5-1-2-16(22)24/h8-11,23H,1-7H2/t10-,11?/m1/s1.
What are the key properties of 1-[(3S)-3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-4,4-difluorocyclohexyl]pyrrolidin-2-one?
1-[(3S)-3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-4,4-difluorocyclohexyl]pyrrolidin-2-one has a molecular weight of 378.25 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-4,4-difluorocyclohexyl]pyrrolidin-2-one is sourced from PubChem (CID 68847856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).