methyl 4-[4-cyano-4-[6-(trifluoromethyl)-2-pyridinyl]cyclohexyl]-1,4-diazepane-1-carboxylate

C20H25F3N4O2 — CID 134439976

IUPACmethyl 4-[4-cyano-4-[6-(trifluoromethyl)-2-pyridinyl]cyclohexyl]-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(C2CCC(C#N)(c3cccc(C(F)(F)F)n3)CC2)CC1
InChIInChI=1S/C20H25F3N4O2/c1-29-18(28)27-11-3-10-26(12-13-27)15-6-8-19(14-24,9-7-15)16-4-2-5-17(25-16)20(21,22)23/h2,4-5,15H,3,6-13H2,1H3
InChIKeyRHGAKOWTGDRIRU-UHFFFAOYSA-N
MW410.44 g/mol
LogP3.58
Rot. Bonds2

About methyl 4-[4-cyano-4-[6-(trifluoromethyl)-2-pyridinyl]cyclohexyl]-1,4-diazepane-1-carboxylate

methyl 4-[4-cyano-4-[6-(trifluoromethyl)-2-pyridinyl]cyclohexyl]-1,4-diazepane-1-carboxylate (PubChem CID 134439976) has the molecular formula C20H25F3N4O2 and a molecular weight of 410.44 g/mol. Its IUPAC name is methyl 4-[4-cyano-4-[6-(trifluoromethyl)-2-pyridinyl]cyclohexyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-cyano-4-[6-(trifluoromethyl)-2-pyridinyl]cyclohexyl]-1,4-diazepane-1-carboxylate
PubChem CID134439976
Molecular FormulaC20H25F3N4O2
Molecular Weight410.44 g/mol
Exact Mass410.19
IUPAC Namemethyl 4-[4-cyano-4-[6-(trifluoromethyl)-2-pyridinyl]cyclohexyl]-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(C2CCC(C#N)(c3cccc(C(F)(F)F)n3)CC2)CC1
InChIInChI=1S/C20H25F3N4O2/c1-29-18(28)27-11-3-10-26(12-13-27)15-6-8-19(14-24,9-7-15)16-4-2-5-17(25-16)20(21,22)23/h2,4-5,15H,3,6-13H2,1H3
InChIKeyRHGAKOWTGDRIRU-UHFFFAOYSA-N
XLogP3.58
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-cyano-4-[6-(trifluoromethyl)-2-pyridinyl]cyclohexyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of methyl 4-[4-cyano-4-[6-(trifluoromethyl)-2-pyridinyl]cyclohexyl]-1,4-diazepane-1-carboxylate (CID 134439976) is methyl 4-[4-cyano-4-[6-(trifluoromethyl)-2-pyridinyl]cyclohexyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for methyl 4-[4-cyano-4-[6-(trifluoromethyl)-2-pyridinyl]cyclohexyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for methyl 4-[4-cyano-4-[6-(trifluoromethyl)-2-pyridinyl]cyclohexyl]-1,4-diazepane-1-carboxylate is COC(=O)N1CCCN(C2CCC(C#N)(c3cccc(C(F)(F)F)n3)CC2)CC1.
What is the InChIKey of methyl 4-[4-cyano-4-[6-(trifluoromethyl)-2-pyridinyl]cyclohexyl]-1,4-diazepane-1-carboxylate?
The InChIKey is RHGAKOWTGDRIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O2/c1-29-18(28)27-11-3-10-26(12-13-27)15-6-8-19(14-24,9-7-15)16-4-2-5-17(25-16)20(21,22)23/h2,4-5,15H,3,6-13H2,1H3.
What are the key properties of methyl 4-[4-cyano-4-[6-(trifluoromethyl)-2-pyridinyl]cyclohexyl]-1,4-diazepane-1-carboxylate?
methyl 4-[4-cyano-4-[6-(trifluoromethyl)-2-pyridinyl]cyclohexyl]-1,4-diazepane-1-carboxylate has a molecular weight of 410.44 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-cyano-4-[6-(trifluoromethyl)-2-pyridinyl]cyclohexyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 134439976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).