ethyl 1-(5-cyano-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-3-carboxylate

C20H19F3N4O2 — CID 146425482

IUPACethyl 1-(5-cyano-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-3-carboxylate
SMILESCCOC(=O)C1(NCc2ccc(C(F)(F)F)cc2)CN(c2ccc(C#N)cn2)C1
InChIInChI=1S/C20H19F3N4O2/c1-2-29-18(28)19(12-27(13-19)17-8-5-15(9-24)10-25-17)26-11-14-3-6-16(7-4-14)20(21,22)23/h3-8,10,26H,2,11-13H2,1H3
InChIKeyAKESPCNCUKBHKB-UHFFFAOYSA-N
MW404.39 g/mol
LogP2.88
Rot. Bonds6

About ethyl 1-(5-cyano-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-3-carboxylate

ethyl 1-(5-cyano-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-3-carboxylate (PubChem CID 146425482) has the molecular formula C20H19F3N4O2 and a molecular weight of 404.39 g/mol. Its IUPAC name is ethyl 1-(5-cyano-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-cyano-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-3-carboxylate
PubChem CID146425482
Molecular FormulaC20H19F3N4O2
Molecular Weight404.39 g/mol
Exact Mass404.15
IUPAC Nameethyl 1-(5-cyano-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-3-carboxylate
SMILESCCOC(=O)C1(NCc2ccc(C(F)(F)F)cc2)CN(c2ccc(C#N)cn2)C1
InChIInChI=1S/C20H19F3N4O2/c1-2-29-18(28)19(12-27(13-19)17-8-5-15(9-24)10-25-17)26-11-14-3-6-16(7-4-14)20(21,22)23/h3-8,10,26H,2,11-13H2,1H3
InChIKeyAKESPCNCUKBHKB-UHFFFAOYSA-N
XLogP2.88
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-cyano-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-3-carboxylate?
The IUPAC name of ethyl 1-(5-cyano-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-3-carboxylate (CID 146425482) is ethyl 1-(5-cyano-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(5-cyano-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-3-carboxylate?
The canonical SMILES for ethyl 1-(5-cyano-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-3-carboxylate is CCOC(=O)C1(NCc2ccc(C(F)(F)F)cc2)CN(c2ccc(C#N)cn2)C1.
What is the InChIKey of ethyl 1-(5-cyano-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-3-carboxylate?
The InChIKey is AKESPCNCUKBHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2/c1-2-29-18(28)19(12-27(13-19)17-8-5-15(9-24)10-25-17)26-11-14-3-6-16(7-4-14)20(21,22)23/h3-8,10,26H,2,11-13H2,1H3.
What are the key properties of ethyl 1-(5-cyano-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-3-carboxylate?
ethyl 1-(5-cyano-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-3-carboxylate has a molecular weight of 404.39 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-cyano-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-3-carboxylate is sourced from PubChem (CID 146425482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).