5-(2-chloro-6-methoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one

C19H17ClF3NO4 — CID 69083631

IUPAC5-(2-chloro-6-methoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCOc1cccc(Cl)c1C1CC(O)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H17ClF3NO4/c1-27-16-4-2-3-13(20)17(16)14-9-15(25)18(26)24(14)10-11-5-7-12(8-6-11)28-19(21,22)23/h2-8,14-15,25H,9-10H2,1H3
InChIKeyBRAJDCSRTSOQGO-UHFFFAOYSA-N
MW415.80 g/mol
LogP4.08
Rot. Bonds5

About 5-(2-chloro-6-methoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one

5-(2-chloro-6-methoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (PubChem CID 69083631) has the molecular formula C19H17ClF3NO4 and a molecular weight of 415.80 g/mol. Its IUPAC name is 5-(2-chloro-6-methoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-(2-chloro-6-methoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
PubChem CID69083631
Molecular FormulaC19H17ClF3NO4
Molecular Weight415.80 g/mol
Exact Mass415.08
IUPAC Name5-(2-chloro-6-methoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCOc1cccc(Cl)c1C1CC(O)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H17ClF3NO4/c1-27-16-4-2-3-13(20)17(16)14-9-15(25)18(26)24(14)10-11-5-7-12(8-6-11)28-19(21,22)23/h2-8,14-15,25H,9-10H2,1H3
InChIKeyBRAJDCSRTSOQGO-UHFFFAOYSA-N
XLogP4.08
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.80
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-6-methoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 5-(2-chloro-6-methoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (CID 69083631) is 5-(2-chloro-6-methoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-(2-chloro-6-methoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 5-(2-chloro-6-methoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is COc1cccc(Cl)c1C1CC(O)C(=O)N1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-(2-chloro-6-methoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is BRAJDCSRTSOQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3NO4/c1-27-16-4-2-3-13(20)17(16)14-9-15(25)18(26)24(14)10-11-5-7-12(8-6-11)28-19(21,22)23/h2-8,14-15,25H,9-10H2,1H3.
What are the key properties of 5-(2-chloro-6-methoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
5-(2-chloro-6-methoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 415.80 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-6-methoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 69083631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).