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

C24H18F6N2O4 — CID 164626838

IUPAC[(S)-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-carbamoyl-2-pyridinyl]-phenylmethyl] acetate
SMILESCC(=O)O[C@@H](c1ccccc1)c1cc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C(N)=O)cn1
InChIInChI=1S/C24H18F6N2O4/c1-13(33)36-21(15-5-3-2-4-6-15)19-10-20(18(11-32-19)22(31)34)35-12-14-7-16(23(25,26)27)9-17(8-14)24(28,29)30/h2-11,21H,12H2,1H3,(H2,31,34)/t21-/m0/s1
InChIKeyHQTVAQFTBIFGIK-NRFANRHFSA-N
MW512.41 g/mol
LogP5.45
Rot. Bonds7

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

[(S)-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-carbamoyl-2-pyridinyl]-phenylmethyl] acetate (PubChem CID 164626838) has the molecular formula C24H18F6N2O4 and a molecular weight of 512.41 g/mol. Its IUPAC name is [(S)-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-carbamoyl-2-pyridinyl]-phenylmethyl] acetate.

Molecular Properties

Compound Name[(S)-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-carbamoyl-2-pyridinyl]-phenylmethyl] acetate
PubChem CID164626838
Molecular FormulaC24H18F6N2O4
Molecular Weight512.41 g/mol
Exact Mass512.12
IUPAC Name[(S)-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-carbamoyl-2-pyridinyl]-phenylmethyl] acetate
SMILESCC(=O)O[C@@H](c1ccccc1)c1cc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C(N)=O)cn1
InChIInChI=1S/C24H18F6N2O4/c1-13(33)36-21(15-5-3-2-4-6-15)19-10-20(18(11-32-19)22(31)34)35-12-14-7-16(23(25,26)27)9-17(8-14)24(28,29)30/h2-11,21H,12H2,1H3,(H2,31,34)/t21-/m0/s1
InChIKeyHQTVAQFTBIFGIK-NRFANRHFSA-N
XLogP5.45
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.41
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(S)-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-carbamoyl-2-pyridinyl]-phenylmethyl] acetate?
The IUPAC name of [(S)-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-carbamoyl-2-pyridinyl]-phenylmethyl] acetate (CID 164626838) is [(S)-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-carbamoyl-2-pyridinyl]-phenylmethyl] acetate.
What is the SMILES notation for [(S)-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-carbamoyl-2-pyridinyl]-phenylmethyl] acetate?
The canonical SMILES for [(S)-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-carbamoyl-2-pyridinyl]-phenylmethyl] acetate is CC(=O)O[C@@H](c1ccccc1)c1cc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C(N)=O)cn1.
What is the InChIKey of [(S)-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-carbamoyl-2-pyridinyl]-phenylmethyl] acetate?
The InChIKey is HQTVAQFTBIFGIK-NRFANRHFSA-N. The full InChI is InChI=1S/C24H18F6N2O4/c1-13(33)36-21(15-5-3-2-4-6-15)19-10-20(18(11-32-19)22(31)34)35-12-14-7-16(23(25,26)27)9-17(8-14)24(28,29)30/h2-11,21H,12H2,1H3,(H2,31,34)/t21-/m0/s1.
What are the key properties of [(S)-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-carbamoyl-2-pyridinyl]-phenylmethyl] acetate?
[(S)-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-carbamoyl-2-pyridinyl]-phenylmethyl] acetate has a molecular weight of 512.41 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-carbamoyl-2-pyridinyl]-phenylmethyl] acetate is sourced from PubChem (CID 164626838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).