2,5-dioxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,6,7,8-tetrahydroquinoline-3-carboxamide;hydrochloride

C17H22ClF3N4O3 — CID 120812562

IUPAC2,5-dioxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,6,7,8-tetrahydroquinoline-3-carboxamide;hydrochloride
SMILESCl.O=C1CCCc2[nH]c(=O)c(C(=O)NCC(N3CCNCC3)C(F)(F)F)cc21
InChIInChI=1S/C17H21F3N4O3.ClH/c18-17(19,20)14(24-6-4-21-5-7-24)9-22-15(26)11-8-10-12(23-16(11)27)2-1-3-13(10)25;/h8,14,21H,1-7,9H2,(H,22,26)(H,23,27);1H
InChIKeyGOFDGYNGIKRJQK-UHFFFAOYSA-N
MW422.84 g/mol
LogP0.88
Rot. Bonds4

About 2,5-dioxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,6,7,8-tetrahydroquinoline-3-carboxamide;hydrochloride

2,5-dioxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,6,7,8-tetrahydroquinoline-3-carboxamide;hydrochloride (PubChem CID 120812562) has the molecular formula C17H22ClF3N4O3 and a molecular weight of 422.84 g/mol. Its IUPAC name is 2,5-dioxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,6,7,8-tetrahydroquinoline-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name2,5-dioxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,6,7,8-tetrahydroquinoline-3-carboxamide;hydrochloride
PubChem CID120812562
Molecular FormulaC17H22ClF3N4O3
Molecular Weight422.84 g/mol
Exact Mass422.13
IUPAC Name2,5-dioxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,6,7,8-tetrahydroquinoline-3-carboxamide;hydrochloride
SMILESCl.O=C1CCCc2[nH]c(=O)c(C(=O)NCC(N3CCNCC3)C(F)(F)F)cc21
InChIInChI=1S/C17H21F3N4O3.ClH/c18-17(19,20)14(24-6-4-21-5-7-24)9-22-15(26)11-8-10-12(23-16(11)27)2-1-3-13(10)25;/h8,14,21H,1-7,9H2,(H,22,26)(H,23,27);1H
InChIKeyGOFDGYNGIKRJQK-UHFFFAOYSA-N
XLogP0.88
TPSA94.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.84
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide
CID 120810687
6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyridine-3-carboxamide
CID 120812673
2,3,4-trifluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120811198
2,5-dichloro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-3-carboxamide
CID 120811653
2,5-dimethyl-1-propan-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride
CID 120813412
5-bromo-2-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120813796
4-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-3-carboxamide;hydrochloride
CID 120811888
2,4-dimethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120813497
2-bromo-5-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120810815
4-phenyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrrole-3-carboxamide
CID 120811961
4-cyano-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120813148
2,5-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 39888703

Frequently Asked Questions

What is the IUPAC name of 2,5-dioxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,6,7,8-tetrahydroquinoline-3-carboxamide;hydrochloride?
The IUPAC name of 2,5-dioxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,6,7,8-tetrahydroquinoline-3-carboxamide;hydrochloride (CID 120812562) is 2,5-dioxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,6,7,8-tetrahydroquinoline-3-carboxamide;hydrochloride.
What is the SMILES notation for 2,5-dioxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,6,7,8-tetrahydroquinoline-3-carboxamide;hydrochloride?
The canonical SMILES for 2,5-dioxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,6,7,8-tetrahydroquinoline-3-carboxamide;hydrochloride is Cl.O=C1CCCc2[nH]c(=O)c(C(=O)NCC(N3CCNCC3)C(F)(F)F)cc21.
What is the InChIKey of 2,5-dioxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,6,7,8-tetrahydroquinoline-3-carboxamide;hydrochloride?
The InChIKey is GOFDGYNGIKRJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O3.ClH/c18-17(19,20)14(24-6-4-21-5-7-24)9-22-15(26)11-8-10-12(23-16(11)27)2-1-3-13(10)25;/h8,14,21H,1-7,9H2,(H,22,26)(H,23,27);1H.
What are the key properties of 2,5-dioxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,6,7,8-tetrahydroquinoline-3-carboxamide;hydrochloride?
2,5-dioxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,6,7,8-tetrahydroquinoline-3-carboxamide;hydrochloride has a molecular weight of 422.84 g/mol, XLogP of 0.88, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dioxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,6,7,8-tetrahydroquinoline-3-carboxamide;hydrochloride is sourced from PubChem (CID 120812562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).