[2-(methylamino)-2-oxoethyl] 4-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate

C21H23F3N4O3 — CID 11305132

IUPAC[2-(methylamino)-2-oxoethyl] 4-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate
SMILESCNC(=O)COC(=O)N1CCCN(c2ccc(-c3cccc(C(F)(F)F)c3)cn2)CC1
InChIInChI=1S/C21H23F3N4O3/c1-25-19(29)14-31-20(30)28-9-3-8-27(10-11-28)18-7-6-16(13-26-18)15-4-2-5-17(12-15)21(22,23)24/h2,4-7,12-13H,3,8-11,14H2,1H3,(H,25,29)
InChIKeyBQKHBPPZYPMXHT-UHFFFAOYSA-N
MW436.43 g/mol
LogP3.16
Rot. Bonds4

About [2-(methylamino)-2-oxoethyl] 4-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate

[2-(methylamino)-2-oxoethyl] 4-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate (PubChem CID 11305132) has the molecular formula C21H23F3N4O3 and a molecular weight of 436.43 g/mol. Its IUPAC name is [2-(methylamino)-2-oxoethyl] 4-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Name[2-(methylamino)-2-oxoethyl] 4-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate
PubChem CID11305132
Molecular FormulaC21H23F3N4O3
Molecular Weight436.43 g/mol
Exact Mass436.17
IUPAC Name[2-(methylamino)-2-oxoethyl] 4-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate
SMILESCNC(=O)COC(=O)N1CCCN(c2ccc(-c3cccc(C(F)(F)F)c3)cn2)CC1
InChIInChI=1S/C21H23F3N4O3/c1-25-19(29)14-31-20(30)28-9-3-8-27(10-11-28)18-7-6-16(13-26-18)15-4-2-5-17(12-15)21(22,23)24/h2,4-7,12-13H,3,8-11,14H2,1H3,(H,25,29)
InChIKeyBQKHBPPZYPMXHT-UHFFFAOYSA-N
XLogP3.16
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-2-oxoethyl] 4-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of [2-(methylamino)-2-oxoethyl] 4-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate (CID 11305132) is [2-(methylamino)-2-oxoethyl] 4-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for [2-(methylamino)-2-oxoethyl] 4-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for [2-(methylamino)-2-oxoethyl] 4-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate is CNC(=O)COC(=O)N1CCCN(c2ccc(-c3cccc(C(F)(F)F)c3)cn2)CC1.
What is the InChIKey of [2-(methylamino)-2-oxoethyl] 4-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate?
The InChIKey is BQKHBPPZYPMXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O3/c1-25-19(29)14-31-20(30)28-9-3-8-27(10-11-28)18-7-6-16(13-26-18)15-4-2-5-17(12-15)21(22,23)24/h2,4-7,12-13H,3,8-11,14H2,1H3,(H,25,29).
What are the key properties of [2-(methylamino)-2-oxoethyl] 4-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate?
[2-(methylamino)-2-oxoethyl] 4-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate has a molecular weight of 436.43 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-2-oxoethyl] 4-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 11305132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).