[1-[2-(N-(4-methylcyclohexyl)anilino)-2-oxoethyl]piperazin-2-yl] 2,2,2-trifluoroacetate

C21H28F3N3O3 — CID 174725736

IUPAC[1-[2-(N-(4-methylcyclohexyl)anilino)-2-oxoethyl]piperazin-2-yl] 2,2,2-trifluoroacetate
SMILESCC1CCC(N(C(=O)CN2CCNCC2OC(=O)C(F)(F)F)c2ccccc2)CC1
InChIInChI=1S/C21H28F3N3O3/c1-15-7-9-17(10-8-15)27(16-5-3-2-4-6-16)18(28)14-26-12-11-25-13-19(26)30-20(29)21(22,23)24/h2-6,15,17,19,25H,7-14H2,1H3
InChIKeySJPMVZGGPWGHSF-UHFFFAOYSA-N
MW427.47 g/mol
LogP2.94
Rot. Bonds5

About [1-[2-(N-(4-methylcyclohexyl)anilino)-2-oxoethyl]piperazin-2-yl] 2,2,2-trifluoroacetate

[1-[2-(N-(4-methylcyclohexyl)anilino)-2-oxoethyl]piperazin-2-yl] 2,2,2-trifluoroacetate (PubChem CID 174725736) has the molecular formula C21H28F3N3O3 and a molecular weight of 427.47 g/mol. Its IUPAC name is [1-[2-(N-(4-methylcyclohexyl)anilino)-2-oxoethyl]piperazin-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-[2-(N-(4-methylcyclohexyl)anilino)-2-oxoethyl]piperazin-2-yl] 2,2,2-trifluoroacetate
PubChem CID174725736
Molecular FormulaC21H28F3N3O3
Molecular Weight427.47 g/mol
Exact Mass427.21
IUPAC Name[1-[2-(N-(4-methylcyclohexyl)anilino)-2-oxoethyl]piperazin-2-yl] 2,2,2-trifluoroacetate
SMILESCC1CCC(N(C(=O)CN2CCNCC2OC(=O)C(F)(F)F)c2ccccc2)CC1
InChIInChI=1S/C21H28F3N3O3/c1-15-7-9-17(10-8-15)27(16-5-3-2-4-6-16)18(28)14-26-12-11-25-13-19(26)30-20(29)21(22,23)24/h2-6,15,17,19,25H,7-14H2,1H3
InChIKeySJPMVZGGPWGHSF-UHFFFAOYSA-N
XLogP2.94
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(N-(4-methylcyclohexyl)anilino)-2-oxoethyl]piperazin-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-[2-(N-(4-methylcyclohexyl)anilino)-2-oxoethyl]piperazin-2-yl] 2,2,2-trifluoroacetate (CID 174725736) is [1-[2-(N-(4-methylcyclohexyl)anilino)-2-oxoethyl]piperazin-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-[2-(N-(4-methylcyclohexyl)anilino)-2-oxoethyl]piperazin-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-[2-(N-(4-methylcyclohexyl)anilino)-2-oxoethyl]piperazin-2-yl] 2,2,2-trifluoroacetate is CC1CCC(N(C(=O)CN2CCNCC2OC(=O)C(F)(F)F)c2ccccc2)CC1.
What is the InChIKey of [1-[2-(N-(4-methylcyclohexyl)anilino)-2-oxoethyl]piperazin-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is SJPMVZGGPWGHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N3O3/c1-15-7-9-17(10-8-15)27(16-5-3-2-4-6-16)18(28)14-26-12-11-25-13-19(26)30-20(29)21(22,23)24/h2-6,15,17,19,25H,7-14H2,1H3.
What are the key properties of [1-[2-(N-(4-methylcyclohexyl)anilino)-2-oxoethyl]piperazin-2-yl] 2,2,2-trifluoroacetate?
[1-[2-(N-(4-methylcyclohexyl)anilino)-2-oxoethyl]piperazin-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 427.47 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(N-(4-methylcyclohexyl)anilino)-2-oxoethyl]piperazin-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 174725736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).