1-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrrole-2-carboxamide

C13H19F3N4O — CID 120811321

IUPAC1-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrrole-2-carboxamide
SMILESCn1cccc1C(=O)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C13H19F3N4O/c1-19-6-2-3-10(19)12(21)18-9-11(13(14,15)16)20-7-4-17-5-8-20/h2-3,6,11,17H,4-5,7-9H2,1H3,(H,18,21)
InChIKeyISMFOEYCWQUVLW-UHFFFAOYSA-N
MW304.32 g/mol
LogP0.59
Rot. Bonds4

About 1-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrrole-2-carboxamide

1-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrrole-2-carboxamide (PubChem CID 120811321) has the molecular formula C13H19F3N4O and a molecular weight of 304.32 g/mol. Its IUPAC name is 1-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrrole-2-carboxamide
PubChem CID120811321
Molecular FormulaC13H19F3N4O
Molecular Weight304.32 g/mol
Exact Mass304.15
IUPAC Name1-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrrole-2-carboxamide
SMILESCn1cccc1C(=O)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C13H19F3N4O/c1-19-6-2-3-10(19)12(21)18-9-11(13(14,15)16)20-7-4-17-5-8-20/h2-3,6,11,17H,4-5,7-9H2,1H3,(H,18,21)
InChIKeyISMFOEYCWQUVLW-UHFFFAOYSA-N
XLogP0.59
TPSA49.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-3-carboxamide
CID 120811165
4-acetyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120812517
4-tert-butyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120811336
4-phenyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrrole-3-carboxamide
CID 120811961
N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)furan-2-carboxamide;hydrochloride
CID 120811758
4-(trifluoromethoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120811723
4-propanoyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120812332
6-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-2-carboxamide;dihydrochloride
CID 120811330
3-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzene-1,3-dicarboxamide
CID 120810745
4-methoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120810936
2,4-dimethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120813497
2-(methanesulfonamido)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120813829

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrrole-2-carboxamide?
The IUPAC name of 1-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrrole-2-carboxamide (CID 120811321) is 1-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrrole-2-carboxamide.
What is the SMILES notation for 1-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrrole-2-carboxamide?
The canonical SMILES for 1-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrrole-2-carboxamide is Cn1cccc1C(=O)NCC(N1CCNCC1)C(F)(F)F.
What is the InChIKey of 1-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrrole-2-carboxamide?
The InChIKey is ISMFOEYCWQUVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O/c1-19-6-2-3-10(19)12(21)18-9-11(13(14,15)16)20-7-4-17-5-8-20/h2-3,6,11,17H,4-5,7-9H2,1H3,(H,18,21).
What are the key properties of 1-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrrole-2-carboxamide?
1-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrrole-2-carboxamide has a molecular weight of 304.32 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrrole-2-carboxamide is sourced from PubChem (CID 120811321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).