1-N-[4-(4-ethylpiperazin-1-yl)butyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide

C18H32F3N5O2 — CID 55807237

IUPAC1-N-[4-(4-ethylpiperazin-1-yl)butyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide
SMILESCCN1CCN(CCCCNC(=O)N2CCCC2C(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C18H32F3N5O2/c1-2-24-10-12-25(13-11-24)8-4-3-7-22-17(28)26-9-5-6-15(26)16(27)23-14-18(19,20)21/h15H,2-14H2,1H3,(H,22,28)(H,23,27)
InChIKeyJNECPMUBVSBZGL-UHFFFAOYSA-N
MW407.48 g/mol
LogP1.26
Rot. Bonds8

About 1-N-[4-(4-ethylpiperazin-1-yl)butyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide

1-N-[4-(4-ethylpiperazin-1-yl)butyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide (PubChem CID 55807237) has the molecular formula C18H32F3N5O2 and a molecular weight of 407.48 g/mol. Its IUPAC name is 1-N-[4-(4-ethylpiperazin-1-yl)butyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N-[4-(4-ethylpiperazin-1-yl)butyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide
PubChem CID55807237
Molecular FormulaC18H32F3N5O2
Molecular Weight407.48 g/mol
Exact Mass407.25
IUPAC Name1-N-[4-(4-ethylpiperazin-1-yl)butyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide
SMILESCCN1CCN(CCCCNC(=O)N2CCCC2C(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C18H32F3N5O2/c1-2-24-10-12-25(13-11-24)8-4-3-7-22-17(28)26-9-5-6-15(26)16(27)23-14-18(19,20)21/h15H,2-14H2,1H3,(H,22,28)(H,23,27)
InChIKeyJNECPMUBVSBZGL-UHFFFAOYSA-N
XLogP1.26
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N,2-N-dibutylpyrrolidine-1,2-dicarboxamide
CID 150722678
2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 123428236
1-(2-methylpropanoyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 156794409
[[1-(nonylcarbamoyl)pyrrolidine-2-carbonyl]amino]methylboronic acid
CID 143689897
1-(pentylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61183075
2-(dodecylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 67813916
(2S)-N-butyl-2-[(butylcarbamoylamino)carbamoyl]pyrrolidine-1-carboxamide
CID 102288656
1-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide
CID 55793506
N-[4-(4-ethylpiperazin-1-yl)butyl]acetamide
CID 110441162
4-(azepan-1-ylmethyl)-N-[4-(4-ethylpiperazin-1-yl)butyl]piperidine-1-carboxamide
CID 55807400
4-[2-(azepan-1-yl)-2-oxoethyl]-N-[4-(4-ethylpiperazin-1-yl)butyl]piperazine-1-carboxamide
CID 78890986
2-[2-(dodecylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 67813627

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(4-ethylpiperazin-1-yl)butyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide?
The IUPAC name of 1-N-[4-(4-ethylpiperazin-1-yl)butyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide (CID 55807237) is 1-N-[4-(4-ethylpiperazin-1-yl)butyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for 1-N-[4-(4-ethylpiperazin-1-yl)butyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for 1-N-[4-(4-ethylpiperazin-1-yl)butyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide is CCN1CCN(CCCCNC(=O)N2CCCC2C(=O)NCC(F)(F)F)CC1.
What is the InChIKey of 1-N-[4-(4-ethylpiperazin-1-yl)butyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide?
The InChIKey is JNECPMUBVSBZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32F3N5O2/c1-2-24-10-12-25(13-11-24)8-4-3-7-22-17(28)26-9-5-6-15(26)16(27)23-14-18(19,20)21/h15H,2-14H2,1H3,(H,22,28)(H,23,27).
What are the key properties of 1-N-[4-(4-ethylpiperazin-1-yl)butyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide?
1-N-[4-(4-ethylpiperazin-1-yl)butyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide has a molecular weight of 407.48 g/mol, XLogP of 1.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-(4-ethylpiperazin-1-yl)butyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 55807237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).