3-(carbamoylamino)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride

C15H21ClF3N5O2 — CID 120813798

IUPAC3-(carbamoylamino)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
SMILESCl.NC(=O)Nc1cccc(C(=O)NCC(N2CCNCC2)C(F)(F)F)c1
InChIInChI=1S/C15H20F3N5O2.ClH/c16-15(17,18)12(23-6-4-20-5-7-23)9-21-13(24)10-2-1-3-11(8-10)22-14(19)25;/h1-3,8,12,20H,4-7,9H2,(H,21,24)(H3,19,22,25);1H
InChIKeyWXLNCORTBCOPBJ-UHFFFAOYSA-N
MW395.81 g/mol
LogP1.16
Rot. Bonds5

About 3-(carbamoylamino)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride

3-(carbamoylamino)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride (PubChem CID 120813798) has the molecular formula C15H21ClF3N5O2 and a molecular weight of 395.81 g/mol. Its IUPAC name is 3-(carbamoylamino)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride.

Molecular Properties

Compound Name3-(carbamoylamino)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
PubChem CID120813798
Molecular FormulaC15H21ClF3N5O2
Molecular Weight395.81 g/mol
Exact Mass395.13
IUPAC Name3-(carbamoylamino)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
SMILESCl.NC(=O)Nc1cccc(C(=O)NCC(N2CCNCC2)C(F)(F)F)c1
InChIInChI=1S/C15H20F3N5O2.ClH/c16-15(17,18)12(23-6-4-20-5-7-23)9-21-13(24)10-2-1-3-11(8-10)22-14(19)25;/h1-3,8,12,20H,4-7,9H2,(H,21,24)(H3,19,22,25);1H
InChIKeyWXLNCORTBCOPBJ-UHFFFAOYSA-N
XLogP1.16
TPSA99.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.81
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzene-1,3-dicarboxamide
CID 120810745
3-phenoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120811762
3-(methoxymethyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120812584
3-(sulfamoylmethyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120811151
2-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrrole-2,4-dicarboxamide;hydrochloride
CID 120812304
3-(2-methylpropoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120812115
4-tert-butyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120811336
4-acetyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120812517
6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyridine-3-carboxamide
CID 120812673
4-cyano-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120813148
4-propanoyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120812332
3-fluoro-4-pyrrolidin-1-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;dihydrochloride
CID 120812266

Frequently Asked Questions

What is the IUPAC name of 3-(carbamoylamino)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride?
The IUPAC name of 3-(carbamoylamino)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride (CID 120813798) is 3-(carbamoylamino)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride.
What is the SMILES notation for 3-(carbamoylamino)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride?
The canonical SMILES for 3-(carbamoylamino)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride is Cl.NC(=O)Nc1cccc(C(=O)NCC(N2CCNCC2)C(F)(F)F)c1.
What is the InChIKey of 3-(carbamoylamino)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride?
The InChIKey is WXLNCORTBCOPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N5O2.ClH/c16-15(17,18)12(23-6-4-20-5-7-23)9-21-13(24)10-2-1-3-11(8-10)22-14(19)25;/h1-3,8,12,20H,4-7,9H2,(H,21,24)(H3,19,22,25);1H.
What are the key properties of 3-(carbamoylamino)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride?
3-(carbamoylamino)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride has a molecular weight of 395.81 g/mol, XLogP of 1.16, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carbamoylamino)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride is sourced from PubChem (CID 120813798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).