2-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrrole-2,4-dicarboxamide;hydrochloride

C13H19ClF3N5O2 — CID 120812304

IUPAC2-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrrole-2,4-dicarboxamide;hydrochloride
SMILESCl.NC(=O)c1c[nH]c(C(=O)NCC(N2CCNCC2)C(F)(F)F)c1
InChIInChI=1S/C13H18F3N5O2.ClH/c14-13(15,16)10(21-3-1-18-2-4-21)7-20-12(23)9-5-8(6-19-9)11(17)22;/h5-6,10,18-19H,1-4,7H2,(H2,17,22)(H,20,23);1H
InChIKeyLMIWONJVWDAJFI-UHFFFAOYSA-N
MW369.78 g/mol
LogP0.10
Rot. Bonds5

About 2-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrrole-2,4-dicarboxamide;hydrochloride

2-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrrole-2,4-dicarboxamide;hydrochloride (PubChem CID 120812304) has the molecular formula C13H19ClF3N5O2 and a molecular weight of 369.78 g/mol. Its IUPAC name is 2-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrrole-2,4-dicarboxamide;hydrochloride.

Molecular Properties

Compound Name2-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrrole-2,4-dicarboxamide;hydrochloride
PubChem CID120812304
Molecular FormulaC13H19ClF3N5O2
Molecular Weight369.78 g/mol
Exact Mass369.12
IUPAC Name2-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrrole-2,4-dicarboxamide;hydrochloride
SMILESCl.NC(=O)c1c[nH]c(C(=O)NCC(N2CCNCC2)C(F)(F)F)c1
InChIInChI=1S/C13H18F3N5O2.ClH/c14-13(15,16)10(21-3-1-18-2-4-21)7-20-12(23)9-5-8(6-19-9)11(17)22;/h5-6,10,18-19H,1-4,7H2,(H2,17,22)(H,20,23);1H
InChIKeyLMIWONJVWDAJFI-UHFFFAOYSA-N
XLogP0.10
TPSA103.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.78
LogP ≤ 50.10
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
6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyridine-3-carboxamide
CID 120812673
3-(carbamoylamino)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120813798
3-(4-fluorophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrazole-5-carboxamide;hydrochloride
CID 120811604
4-tert-butyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120811336
5-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,2-oxazole-3-carboxamide;hydrochloride
CID 120813048
4-acetyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120812517
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
4-methoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120810936
4-(difluoromethylsulfanyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120812560
2,5-dichloro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-3-carboxamide
CID 120811653

Frequently Asked Questions

What is the IUPAC name of 2-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrrole-2,4-dicarboxamide;hydrochloride?
The IUPAC name of 2-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrrole-2,4-dicarboxamide;hydrochloride (CID 120812304) is 2-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrrole-2,4-dicarboxamide;hydrochloride.
What is the SMILES notation for 2-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrrole-2,4-dicarboxamide;hydrochloride?
The canonical SMILES for 2-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrrole-2,4-dicarboxamide;hydrochloride is Cl.NC(=O)c1c[nH]c(C(=O)NCC(N2CCNCC2)C(F)(F)F)c1.
What is the InChIKey of 2-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrrole-2,4-dicarboxamide;hydrochloride?
The InChIKey is LMIWONJVWDAJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N5O2.ClH/c14-13(15,16)10(21-3-1-18-2-4-21)7-20-12(23)9-5-8(6-19-9)11(17)22;/h5-6,10,18-19H,1-4,7H2,(H2,17,22)(H,20,23);1H.
What are the key properties of 2-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrrole-2,4-dicarboxamide;hydrochloride?
2-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrrole-2,4-dicarboxamide;hydrochloride has a molecular weight of 369.78 g/mol, XLogP of 0.10, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrrole-2,4-dicarboxamide;hydrochloride is sourced from PubChem (CID 120812304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).