Methyl 2-[2,6-dimethyl-4-[5-(2,2,2-trifluoroethylamino)pentyl]piperazin-1-yl]acetate

C16H30F3N3O2 — CID 173504414

IUPACmethyl 2-[2,6-dimethyl-4-[5-(2,2,2-trifluoroethylamino)pentyl]piperazin-1-yl]acetate
SMILESCC1CN(CC(N1CC(=O)OC)C)CCCCCNCC(F)(F)F
InChIInChI=1S/C16H30F3N3O2/c1-13-9-21(10-14(2)22(13)11-15(23)24-3)8-6-4-5-7-20-12-16(17,18)19/h13-14,20H,4-12H2,1-3H3
InChIKeyRKVKDGRKNXXQSN-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.60
Rot. Bonds10

About Methyl 2-[2,6-dimethyl-4-[5-(2,2,2-trifluoroethylamino)pentyl]piperazin-1-yl]acetate

Methyl 2-[2,6-dimethyl-4-[5-(2,2,2-trifluoroethylamino)pentyl]piperazin-1-yl]acetate (PubChem CID 173504414) has the molecular formula C16H30F3N3O2 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl 2-[2,6-dimethyl-4-[5-(2,2,2-trifluoroethylamino)pentyl]piperazin-1-yl]acetate.

Molecular Properties

Compound NameMethyl 2-[2,6-dimethyl-4-[5-(2,2,2-trifluoroethylamino)pentyl]piperazin-1-yl]acetate
PubChem CID173504414
Molecular FormulaC16H30F3N3O2
Molecular Weight353.42 g/mol
Exact Mass353.23
IUPAC Namemethyl 2-[2,6-dimethyl-4-[5-(2,2,2-trifluoroethylamino)pentyl]piperazin-1-yl]acetate
SMILESCC1CN(CC(N1CC(=O)OC)C)CCCCCNCC(F)(F)F
InChIInChI=1S/C16H30F3N3O2/c1-13-9-21(10-14(2)22(13)11-15(23)24-3)8-6-4-5-7-20-12-16(17,18)19/h13-14,20H,4-12H2,1-3H3
InChIKeyRKVKDGRKNXXQSN-UHFFFAOYSA-N
XLogP2.60
TPSA44.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms24
Complexity368

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-(3-aminopiperidin-1-yl)acetate dihydrochloride
CID 75527804
Methyl 2-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]butanoate
CID 121581419
methyl 2-[(3S)-3-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate
CID 164633061
Ethyl 2-[4-[(4,4-difluoropyrrolidin-2-yl)methyl]piperazin-1-yl]acetate
CID 23511818
Ethyl 2-[4-[fluoro(pyrrolidin-2-yl)methyl]piperazin-1-yl]acetate
CID 23512030
(3-Amino-piperidin-1-yl)-acetic acid methyl ester
CID 61295580
[(2S)-1-heptylpiperazin-2-yl]methyl 2,2,2-trifluoroacetate
CID 69797551
[2-(3-Methylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate
CID 89396681
Tert-butyl 2-[3-(trifluoromethyl)piperazin-1-yl]acetate
CID 118427908
ethyl 2-[4-[(S)-fluoro-[(2S)-pyrrolidin-2-yl]methyl]piperazin-1-yl]acetate
CID 141036423
1-(2-methoxyethyl)-N-methylpiperidin-4-amine;2,2,2-trifluoroacetic acid
CID 146455412
2-[2-(4,4-Difluoropiperidin-1-yl)ethylamino]acetic acid
CID 146471778

Frequently Asked Questions

What is the IUPAC name of Methyl 2-[2,6-dimethyl-4-[5-(2,2,2-trifluoroethylamino)pentyl]piperazin-1-yl]acetate?
The IUPAC name of Methyl 2-[2,6-dimethyl-4-[5-(2,2,2-trifluoroethylamino)pentyl]piperazin-1-yl]acetate (CID 173504414) is methyl 2-[2,6-dimethyl-4-[5-(2,2,2-trifluoroethylamino)pentyl]piperazin-1-yl]acetate.
What is the SMILES notation for Methyl 2-[2,6-dimethyl-4-[5-(2,2,2-trifluoroethylamino)pentyl]piperazin-1-yl]acetate?
The canonical SMILES for Methyl 2-[2,6-dimethyl-4-[5-(2,2,2-trifluoroethylamino)pentyl]piperazin-1-yl]acetate is CC1CN(CC(N1CC(=O)OC)C)CCCCCNCC(F)(F)F.
What is the InChIKey of Methyl 2-[2,6-dimethyl-4-[5-(2,2,2-trifluoroethylamino)pentyl]piperazin-1-yl]acetate?
The InChIKey is RKVKDGRKNXXQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F3N3O2/c1-13-9-21(10-14(2)22(13)11-15(23)24-3)8-6-4-5-7-20-12-16(17,18)19/h13-14,20H,4-12H2,1-3H3.
What are the key properties of Methyl 2-[2,6-dimethyl-4-[5-(2,2,2-trifluoroethylamino)pentyl]piperazin-1-yl]acetate?
Methyl 2-[2,6-dimethyl-4-[5-(2,2,2-trifluoroethylamino)pentyl]piperazin-1-yl]acetate has a molecular weight of 353.42 g/mol, XLogP of 2.60, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 2-[2,6-dimethyl-4-[5-(2,2,2-trifluoroethylamino)pentyl]piperazin-1-yl]acetate is sourced from PubChem (CID 173504414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).