2-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide

C18H25F3N4O2 — CID 120810687

IUPAC2-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide
SMILESO=C(NCC(N1CCNCC1)C(F)(F)F)c1cc2c([nH]c1=O)CCCCC2
InChIInChI=1S/C18H25F3N4O2/c19-18(20,21)15(25-8-6-22-7-9-25)11-23-16(26)13-10-12-4-2-1-3-5-14(12)24-17(13)27/h10,15,22H,1-9,11H2,(H,23,26)(H,24,27)
InChIKeyDFCAUOMWLYZWKQ-UHFFFAOYSA-N
MW386.42 g/mol
LogP1.21
Rot. Bonds4

About 2-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide

2-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide (PubChem CID 120810687) has the molecular formula C18H25F3N4O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is 2-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide
PubChem CID120810687
Molecular FormulaC18H25F3N4O2
Molecular Weight386.42 g/mol
Exact Mass386.19
IUPAC Name2-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide
SMILESO=C(NCC(N1CCNCC1)C(F)(F)F)c1cc2c([nH]c1=O)CCCCC2
InChIInChI=1S/C18H25F3N4O2/c19-18(20,21)15(25-8-6-22-7-9-25)11-23-16(26)13-10-12-4-2-1-3-5-14(12)24-17(13)27/h10,15,22H,1-9,11H2,(H,23,26)(H,24,27)
InChIKeyDFCAUOMWLYZWKQ-UHFFFAOYSA-N
XLogP1.21
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide with MolForge

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Related Compounds

2,5-dioxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,6,7,8-tetrahydroquinoline-3-carboxamide;hydrochloride
CID 120812562
2-(5,6,7,8-tetrahydronaphthalen-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120812609
2-oxo-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide;hydrochloride
CID 119394055
2,5-dichloro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-3-carboxamide
CID 120811653
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
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-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
N-[2-(cycloheptylamino)ethyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 119621149
2-(2-oxoazocan-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120811989

Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide?
The IUPAC name of 2-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide (CID 120810687) is 2-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide.
What is the SMILES notation for 2-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide?
The canonical SMILES for 2-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide is O=C(NCC(N1CCNCC1)C(F)(F)F)c1cc2c([nH]c1=O)CCCCC2.
What is the InChIKey of 2-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide?
The InChIKey is DFCAUOMWLYZWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N4O2/c19-18(20,21)15(25-8-6-22-7-9-25)11-23-16(26)13-10-12-4-2-1-3-5-14(12)24-17(13)27/h10,15,22H,1-9,11H2,(H,23,26)(H,24,27).
What are the key properties of 2-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide?
2-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide has a molecular weight of 386.42 g/mol, XLogP of 1.21, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide is sourced from PubChem (CID 120810687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).