ethyl N-[1-(5-cyano-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate

C24H19F4N3O2 — CID 58921581

IUPACethyl N-[1-(5-cyano-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate
SMILESCCOC(=O)NC(Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(C#N)cn1
InChIInChI=1S/C24H19F4N3O2/c1-2-33-22(32)31-23(13-16-6-4-3-5-7-16,21-9-8-17(14-29)15-30-21)18-10-19(24(26,27)28)12-20(25)11-18/h3-12,15H,2,13H2,1H3,(H,31,32)
InChIKeyOXAXEQDOJMSYQN-UHFFFAOYSA-N
MW457.43 g/mol
LogP5.34
Rot. Bonds6

About ethyl N-[1-(5-cyano-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate

ethyl N-[1-(5-cyano-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate (PubChem CID 58921581) has the molecular formula C24H19F4N3O2 and a molecular weight of 457.43 g/mol. Its IUPAC name is ethyl N-[1-(5-cyano-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-(5-cyano-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate
PubChem CID58921581
Molecular FormulaC24H19F4N3O2
Molecular Weight457.43 g/mol
Exact Mass457.14
IUPAC Nameethyl N-[1-(5-cyano-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate
SMILESCCOC(=O)NC(Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(C#N)cn1
InChIInChI=1S/C24H19F4N3O2/c1-2-33-22(32)31-23(13-16-6-4-3-5-7-16,21-9-8-17(14-29)15-30-21)18-10-19(24(26,27)28)12-20(25)11-18/h3-12,15H,2,13H2,1H3,(H,31,32)
InChIKeyOXAXEQDOJMSYQN-UHFFFAOYSA-N
XLogP5.34
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.43
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-(5-cyano-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate?
The IUPAC name of ethyl N-[1-(5-cyano-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate (CID 58921581) is ethyl N-[1-(5-cyano-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate.
What is the SMILES notation for ethyl N-[1-(5-cyano-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate?
The canonical SMILES for ethyl N-[1-(5-cyano-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate is CCOC(=O)NC(Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(C#N)cn1.
What is the InChIKey of ethyl N-[1-(5-cyano-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate?
The InChIKey is OXAXEQDOJMSYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N3O2/c1-2-33-22(32)31-23(13-16-6-4-3-5-7-16,21-9-8-17(14-29)15-30-21)18-10-19(24(26,27)28)12-20(25)11-18/h3-12,15H,2,13H2,1H3,(H,31,32).
What are the key properties of ethyl N-[1-(5-cyano-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate?
ethyl N-[1-(5-cyano-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate has a molecular weight of 457.43 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-(5-cyano-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate is sourced from PubChem (CID 58921581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).