[6-[4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(3-cyclopropylpropyl)carbamate

C23H25F4N5O3 — CID 67420744

IUPAC[6-[4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(3-cyclopropylpropyl)carbamate
SMILESO=C(NCCCC1CC1)Oc1ccc(N2CCN(C(=O)c3ccc(F)cc3C(F)(F)F)CC2)nn1
InChIInChI=1S/C23H25F4N5O3/c24-16-5-6-17(18(14-16)23(25,26)27)21(33)32-12-10-31(11-13-32)19-7-8-20(30-29-19)35-22(34)28-9-1-2-15-3-4-15/h5-8,14-15H,1-4,9-13H2,(H,28,34)
InChIKeyXNJHCEVHIAHWKA-UHFFFAOYSA-N
MW495.48 g/mol
LogP3.88
Rot. Bonds7

About [6-[4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(3-cyclopropylpropyl)carbamate

[6-[4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(3-cyclopropylpropyl)carbamate (PubChem CID 67420744) has the molecular formula C23H25F4N5O3 and a molecular weight of 495.48 g/mol. Its IUPAC name is [6-[4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(3-cyclopropylpropyl)carbamate.

Molecular Properties

Compound Name[6-[4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(3-cyclopropylpropyl)carbamate
PubChem CID67420744
Molecular FormulaC23H25F4N5O3
Molecular Weight495.48 g/mol
Exact Mass495.19
IUPAC Name[6-[4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(3-cyclopropylpropyl)carbamate
SMILESO=C(NCCCC1CC1)Oc1ccc(N2CCN(C(=O)c3ccc(F)cc3C(F)(F)F)CC2)nn1
InChIInChI=1S/C23H25F4N5O3/c24-16-5-6-17(18(14-16)23(25,26)27)21(33)32-12-10-31(11-13-32)19-7-8-20(30-29-19)35-22(34)28-9-1-2-15-3-4-15/h5-8,14-15H,1-4,9-13H2,(H,28,34)
InChIKeyXNJHCEVHIAHWKA-UHFFFAOYSA-N
XLogP3.88
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.48
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(4-cyclopropylbutyl)carbamate
CID 67418376
[6-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl] N-(2-cyclopropylethyl)carbamate
CID 67420254
[6-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]pyridazin-3-yl] N-(2-cyclopropylethyl)carbamate
CID 67422287
[6-[4-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoyl]piperazin-1-yl]pyridazin-3-yl] N-(2-cyclopropylethyl)carbamate
CID 87392314
[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl] N-(3-cyclohexylpropyl)carbamate
CID 67512570
N-(2-cyclobutylethyl)-6-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 11294562
[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(2-fluoro-5-methylphenyl)carbamate
CID 67418605
[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(3-chloro-4-methylphenyl)carbamate
CID 67420230
[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(2-methoxy-3,3-dimethylbutyl)carbamate
CID 67418836
6-chloropyridazine-3-carboxylic acid;6-[4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(3-methylbutyl)pyridazine-3-carboxamide
CID 159973210
[6-[4-(oxolane-2-carbonyl)piperazin-1-yl]pyridazin-3-yl] N-(2-cyclopropylethyl)carbamate
CID 67420410
4-cyclopropyl-1-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]butan-1-one
CID 158967495

Frequently Asked Questions

What is the IUPAC name of [6-[4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(3-cyclopropylpropyl)carbamate?
The IUPAC name of [6-[4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(3-cyclopropylpropyl)carbamate (CID 67420744) is [6-[4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(3-cyclopropylpropyl)carbamate.
What is the SMILES notation for [6-[4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(3-cyclopropylpropyl)carbamate?
The canonical SMILES for [6-[4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(3-cyclopropylpropyl)carbamate is O=C(NCCCC1CC1)Oc1ccc(N2CCN(C(=O)c3ccc(F)cc3C(F)(F)F)CC2)nn1.
What is the InChIKey of [6-[4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(3-cyclopropylpropyl)carbamate?
The InChIKey is XNJHCEVHIAHWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4N5O3/c24-16-5-6-17(18(14-16)23(25,26)27)21(33)32-12-10-31(11-13-32)19-7-8-20(30-29-19)35-22(34)28-9-1-2-15-3-4-15/h5-8,14-15H,1-4,9-13H2,(H,28,34).
What are the key properties of [6-[4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(3-cyclopropylpropyl)carbamate?
[6-[4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(3-cyclopropylpropyl)carbamate has a molecular weight of 495.48 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(3-cyclopropylpropyl)carbamate is sourced from PubChem (CID 67420744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).