3-[4-[2-[4-(2-amino-4-ethoxy-3-oxobutyl)cyclohexyl]ethyl]piperazin-1-yl]-5-(trifluoromethyl)benzonitrile

C26H37F3N4O2 — CID 162552386

IUPAC3-[4-[2-[4-(2-amino-4-ethoxy-3-oxobutyl)cyclohexyl]ethyl]piperazin-1-yl]-5-(trifluoromethyl)benzonitrile
SMILESCCOCC(=O)C(N)CC1CCC(CCN2CCN(c3cc(C#N)cc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C26H37F3N4O2/c1-2-35-18-25(34)24(31)15-20-5-3-19(4-6-20)7-8-32-9-11-33(12-10-32)23-14-21(17-30)13-22(16-23)26(27,28)29/h13-14,16,19-20,24H,2-12,15,18,31H2,1H3
InChIKeyHTJIRHAINXXQQC-UHFFFAOYSA-N
MW494.60 g/mol
LogP4.22
Rot. Bonds10

About 3-[4-[2-[4-(2-amino-4-ethoxy-3-oxobutyl)cyclohexyl]ethyl]piperazin-1-yl]-5-(trifluoromethyl)benzonitrile

3-[4-[2-[4-(2-amino-4-ethoxy-3-oxobutyl)cyclohexyl]ethyl]piperazin-1-yl]-5-(trifluoromethyl)benzonitrile (PubChem CID 162552386) has the molecular formula C26H37F3N4O2 and a molecular weight of 494.60 g/mol. Its IUPAC name is 3-[4-[2-[4-(2-amino-4-ethoxy-3-oxobutyl)cyclohexyl]ethyl]piperazin-1-yl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-[4-[2-[4-(2-amino-4-ethoxy-3-oxobutyl)cyclohexyl]ethyl]piperazin-1-yl]-5-(trifluoromethyl)benzonitrile
PubChem CID162552386
Molecular FormulaC26H37F3N4O2
Molecular Weight494.60 g/mol
Exact Mass494.29
IUPAC Name3-[4-[2-[4-(2-amino-4-ethoxy-3-oxobutyl)cyclohexyl]ethyl]piperazin-1-yl]-5-(trifluoromethyl)benzonitrile
SMILESCCOCC(=O)C(N)CC1CCC(CCN2CCN(c3cc(C#N)cc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C26H37F3N4O2/c1-2-35-18-25(34)24(31)15-20-5-3-19(4-6-20)7-8-32-9-11-33(12-10-32)23-14-21(17-30)13-22(16-23)26(27,28)29/h13-14,16,19-20,24H,2-12,15,18,31H2,1H3
InChIKeyHTJIRHAINXXQQC-UHFFFAOYSA-N
XLogP4.22
TPSA82.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-(2-amino-4-ethoxy-3-oxobutyl)cyclohexyl]ethyl]piperazin-1-yl]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-[4-[2-[4-(2-amino-4-ethoxy-3-oxobutyl)cyclohexyl]ethyl]piperazin-1-yl]-5-(trifluoromethyl)benzonitrile (CID 162552386) is 3-[4-[2-[4-(2-amino-4-ethoxy-3-oxobutyl)cyclohexyl]ethyl]piperazin-1-yl]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-[4-[2-[4-(2-amino-4-ethoxy-3-oxobutyl)cyclohexyl]ethyl]piperazin-1-yl]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-[4-[2-[4-(2-amino-4-ethoxy-3-oxobutyl)cyclohexyl]ethyl]piperazin-1-yl]-5-(trifluoromethyl)benzonitrile is CCOCC(=O)C(N)CC1CCC(CCN2CCN(c3cc(C#N)cc(C(F)(F)F)c3)CC2)CC1.
What is the InChIKey of 3-[4-[2-[4-(2-amino-4-ethoxy-3-oxobutyl)cyclohexyl]ethyl]piperazin-1-yl]-5-(trifluoromethyl)benzonitrile?
The InChIKey is HTJIRHAINXXQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37F3N4O2/c1-2-35-18-25(34)24(31)15-20-5-3-19(4-6-20)7-8-32-9-11-33(12-10-32)23-14-21(17-30)13-22(16-23)26(27,28)29/h13-14,16,19-20,24H,2-12,15,18,31H2,1H3.
What are the key properties of 3-[4-[2-[4-(2-amino-4-ethoxy-3-oxobutyl)cyclohexyl]ethyl]piperazin-1-yl]-5-(trifluoromethyl)benzonitrile?
3-[4-[2-[4-(2-amino-4-ethoxy-3-oxobutyl)cyclohexyl]ethyl]piperazin-1-yl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 494.60 g/mol, XLogP of 4.22, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-(2-amino-4-ethoxy-3-oxobutyl)cyclohexyl]ethyl]piperazin-1-yl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 162552386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).