1-[(S)-(4-chlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide

C19H16ClF3N2O3 — CID 168849478

IUPAC1-[(S)-(4-chlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
SMILESNC(=O)C1CC(=O)N([C@H](c2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C19H16ClF3N2O3/c20-14-5-1-11(2-6-14)17(25-10-13(18(24)27)9-16(25)26)12-3-7-15(8-4-12)28-19(21,22)23/h1-8,13,17H,9-10H2,(H2,24,27)/t13?,17-/m1/s1
InChIKeyVJVGDXILFQJPPJ-LRHAYUFXSA-N
MW412.80 g/mol
LogP3.66
Rot. Bonds5

About 1-[(S)-(4-chlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide

1-[(S)-(4-chlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 168849478) has the molecular formula C19H16ClF3N2O3 and a molecular weight of 412.80 g/mol. Its IUPAC name is 1-[(S)-(4-chlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[(S)-(4-chlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID168849478
Molecular FormulaC19H16ClF3N2O3
Molecular Weight412.80 g/mol
Exact Mass412.08
IUPAC Name1-[(S)-(4-chlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
SMILESNC(=O)C1CC(=O)N([C@H](c2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C19H16ClF3N2O3/c20-14-5-1-11(2-6-14)17(25-10-13(18(24)27)9-16(25)26)12-3-7-15(8-4-12)28-19(21,22)23/h1-8,13,17H,9-10H2,(H2,24,27)/t13?,17-/m1/s1
InChIKeyVJVGDXILFQJPPJ-LRHAYUFXSA-N
XLogP3.66
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.80
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(4-chlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-[(S)-(4-chlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide (CID 168849478) is 1-[(S)-(4-chlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[(S)-(4-chlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-[(S)-(4-chlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide is NC(=O)C1CC(=O)N([C@H](c2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2)C1.
What is the InChIKey of 1-[(S)-(4-chlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is VJVGDXILFQJPPJ-LRHAYUFXSA-N. The full InChI is InChI=1S/C19H16ClF3N2O3/c20-14-5-1-11(2-6-14)17(25-10-13(18(24)27)9-16(25)26)12-3-7-15(8-4-12)28-19(21,22)23/h1-8,13,17H,9-10H2,(H2,24,27)/t13?,17-/m1/s1.
What are the key properties of 1-[(S)-(4-chlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
1-[(S)-(4-chlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 412.80 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(4-chlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 168849478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).