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

C18H26ClF3N4O2 — CID 120810686

IUPAC2-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide;hydrochloride
SMILESCl.O=C(NCC(N1CCNCC1)C(F)(F)F)c1cc2c([nH]c1=O)CCCCC2
InChIInChI=1S/C18H25F3N4O2.ClH/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);1H
InChIKeyLVGGMGXXQWNDQK-UHFFFAOYSA-N
MW422.88 g/mol
LogP1.63
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;hydrochloride

2-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide;hydrochloride (PubChem CID 120810686) has the molecular formula C18H26ClF3N4O2 and a molecular weight of 422.88 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;hydrochloride.

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;hydrochloride
PubChem CID120810686
Molecular FormulaC18H26ClF3N4O2
Molecular Weight422.88 g/mol
Exact Mass422.17
IUPAC Name2-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide;hydrochloride
SMILESCl.O=C(NCC(N1CCNCC1)C(F)(F)F)c1cc2c([nH]c1=O)CCCCC2
InChIInChI=1S/C18H25F3N4O2.ClH/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);1H
InChIKeyLVGGMGXXQWNDQK-UHFFFAOYSA-N
XLogP1.63
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.88
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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;hydrochloride?
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;hydrochloride (CID 120810686) is 2-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide;hydrochloride.
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;hydrochloride?
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;hydrochloride is Cl.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;hydrochloride?
The InChIKey is LVGGMGXXQWNDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N4O2.ClH/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);1H.
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;hydrochloride?
2-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide;hydrochloride has a molecular weight of 422.88 g/mol, XLogP of 1.63, 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;hydrochloride is sourced from PubChem (CID 120810686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).