3,4-dimethyl-6-oxo-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-pyridazine-5-carboxamide

C22H28F3N5O2 — CID 112841508

IUPAC3,4-dimethyl-6-oxo-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-pyridazine-5-carboxamide
SMILESCc1n[nH]c(=O)c(C(=O)NCCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C
InChIInChI=1S/C22H28F3N5O2/c1-15-16(2)27-28-21(32)19(15)20(31)26-8-3-4-9-29-10-12-30(13-11-29)18-7-5-6-17(14-18)22(23,24)25/h5-7,14H,3-4,8-13H2,1-2H3,(H,26,31)(H,28,32)
InChIKeyUQUJACFLPRBDGU-UHFFFAOYSA-N
MW451.49 g/mol
LogP2.74
Rot. Bonds7

About 3,4-dimethyl-6-oxo-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-pyridazine-5-carboxamide

3,4-dimethyl-6-oxo-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-pyridazine-5-carboxamide (PubChem CID 112841508) has the molecular formula C22H28F3N5O2 and a molecular weight of 451.49 g/mol. Its IUPAC name is 3,4-dimethyl-6-oxo-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-pyridazine-5-carboxamide.

Molecular Properties

Compound Name3,4-dimethyl-6-oxo-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-pyridazine-5-carboxamide
PubChem CID112841508
Molecular FormulaC22H28F3N5O2
Molecular Weight451.49 g/mol
Exact Mass451.22
IUPAC Name3,4-dimethyl-6-oxo-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-pyridazine-5-carboxamide
SMILESCc1n[nH]c(=O)c(C(=O)NCCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C
InChIInChI=1S/C22H28F3N5O2/c1-15-16(2)27-28-21(32)19(15)20(31)26-8-3-4-9-29-10-12-30(13-11-29)18-7-5-6-17(14-18)22(23,24)25/h5-7,14H,3-4,8-13H2,1-2H3,(H,26,31)(H,28,32)
InChIKeyUQUJACFLPRBDGU-UHFFFAOYSA-N
XLogP2.74
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1H-pyrazole-5-carboxamide
CID 47055405
1-tert-butyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea
CID 112840319
methyl N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]carbamate
CID 70526234
N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclopropanecarboxamide
CID 51114169
3,4-dichloro-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]benzamide
CID 162364737
2,5-dimethyl-1-pyridin-2-yl-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-3-carboxamide
CID 55633991
2-methyl-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine
CID 110930670
3-(3-methylphenyl)-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]propanamide
CID 71942240
1-(5-methyl-1,3-thiazol-2-yl)-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]urea
CID 112824707
1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3317565
4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-ol;hydrochloride
CID 71757707
(Z)-but-2-enedioic acid;N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]acetamide
CID 15942812

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-6-oxo-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-pyridazine-5-carboxamide?
The IUPAC name of 3,4-dimethyl-6-oxo-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-pyridazine-5-carboxamide (CID 112841508) is 3,4-dimethyl-6-oxo-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-pyridazine-5-carboxamide.
What is the SMILES notation for 3,4-dimethyl-6-oxo-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-pyridazine-5-carboxamide?
The canonical SMILES for 3,4-dimethyl-6-oxo-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-pyridazine-5-carboxamide is Cc1n[nH]c(=O)c(C(=O)NCCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C.
What is the InChIKey of 3,4-dimethyl-6-oxo-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-pyridazine-5-carboxamide?
The InChIKey is UQUJACFLPRBDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N5O2/c1-15-16(2)27-28-21(32)19(15)20(31)26-8-3-4-9-29-10-12-30(13-11-29)18-7-5-6-17(14-18)22(23,24)25/h5-7,14H,3-4,8-13H2,1-2H3,(H,26,31)(H,28,32).
What are the key properties of 3,4-dimethyl-6-oxo-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-pyridazine-5-carboxamide?
3,4-dimethyl-6-oxo-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-pyridazine-5-carboxamide has a molecular weight of 451.49 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-6-oxo-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-pyridazine-5-carboxamide is sourced from PubChem (CID 112841508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).