[(S)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-carbamoyl-4-oxo-2-pyridinyl]-phenylmethyl] acetate

C24H18F6N2O4 — CID 164625119

IUPAC[(S)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-carbamoyl-4-oxo-2-pyridinyl]-phenylmethyl] acetate
SMILESCC(=O)O[C@@H](c1ccccc1)c1cc(=O)c(C(N)=O)cn1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H18F6N2O4/c1-13(33)36-21(15-5-3-2-4-6-15)19-10-20(34)18(22(31)35)12-32(19)11-14-7-16(23(25,26)27)9-17(8-14)24(28,29)30/h2-10,12,21H,11H2,1H3,(H2,31,35)/t21-/m0/s1
InChIKeyOZHAQFDWJZDRLC-NRFANRHFSA-N
MW512.41 g/mol
LogP4.69
Rot. Bonds6

About [(S)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-carbamoyl-4-oxo-2-pyridinyl]-phenylmethyl] acetate

[(S)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-carbamoyl-4-oxo-2-pyridinyl]-phenylmethyl] acetate (PubChem CID 164625119) has the molecular formula C24H18F6N2O4 and a molecular weight of 512.41 g/mol. Its IUPAC name is [(S)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-carbamoyl-4-oxo-2-pyridinyl]-phenylmethyl] acetate.

Molecular Properties

Compound Name[(S)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-carbamoyl-4-oxo-2-pyridinyl]-phenylmethyl] acetate
PubChem CID164625119
Molecular FormulaC24H18F6N2O4
Molecular Weight512.41 g/mol
Exact Mass512.12
IUPAC Name[(S)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-carbamoyl-4-oxo-2-pyridinyl]-phenylmethyl] acetate
SMILESCC(=O)O[C@@H](c1ccccc1)c1cc(=O)c(C(N)=O)cn1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H18F6N2O4/c1-13(33)36-21(15-5-3-2-4-6-15)19-10-20(34)18(22(31)35)12-32(19)11-14-7-16(23(25,26)27)9-17(8-14)24(28,29)30/h2-10,12,21H,11H2,1H3,(H2,31,35)/t21-/m0/s1
InChIKeyOZHAQFDWJZDRLC-NRFANRHFSA-N
XLogP4.69
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.41
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(S)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-carbamoyl-4-oxo-2-pyridinyl]-phenylmethyl] acetate?
The IUPAC name of [(S)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-carbamoyl-4-oxo-2-pyridinyl]-phenylmethyl] acetate (CID 164625119) is [(S)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-carbamoyl-4-oxo-2-pyridinyl]-phenylmethyl] acetate.
What is the SMILES notation for [(S)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-carbamoyl-4-oxo-2-pyridinyl]-phenylmethyl] acetate?
The canonical SMILES for [(S)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-carbamoyl-4-oxo-2-pyridinyl]-phenylmethyl] acetate is CC(=O)O[C@@H](c1ccccc1)c1cc(=O)c(C(N)=O)cn1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [(S)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-carbamoyl-4-oxo-2-pyridinyl]-phenylmethyl] acetate?
The InChIKey is OZHAQFDWJZDRLC-NRFANRHFSA-N. The full InChI is InChI=1S/C24H18F6N2O4/c1-13(33)36-21(15-5-3-2-4-6-15)19-10-20(34)18(22(31)35)12-32(19)11-14-7-16(23(25,26)27)9-17(8-14)24(28,29)30/h2-10,12,21H,11H2,1H3,(H2,31,35)/t21-/m0/s1.
What are the key properties of [(S)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-carbamoyl-4-oxo-2-pyridinyl]-phenylmethyl] acetate?
[(S)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-carbamoyl-4-oxo-2-pyridinyl]-phenylmethyl] acetate has a molecular weight of 512.41 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-carbamoyl-4-oxo-2-pyridinyl]-phenylmethyl] acetate is sourced from PubChem (CID 164625119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).