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

C24H21ClF3N5O3 — CID 67418186

IUPAC[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(2-chloro-6-methylphenyl)carbamate
SMILESCc1cccc(Cl)c1NC(=O)Oc1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIInChI=1S/C24H21ClF3N5O3/c1-15-5-4-8-18(25)21(15)29-23(35)36-20-10-9-19(30-31-20)32-11-13-33(14-12-32)22(34)16-6-2-3-7-17(16)24(26,27)28/h2-10H,11-14H2,1H3,(H,29,35)
InChIKeySSJADXHBUBSSJG-UHFFFAOYSA-N
MW519.91 g/mol
LogP5.03
Rot. Bonds4

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

[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(2-chloro-6-methylphenyl)carbamate (PubChem CID 67418186) has the molecular formula C24H21ClF3N5O3 and a molecular weight of 519.91 g/mol. Its IUPAC name is [6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(2-chloro-6-methylphenyl)carbamate.

Molecular Properties

Compound Name[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(2-chloro-6-methylphenyl)carbamate
PubChem CID67418186
Molecular FormulaC24H21ClF3N5O3
Molecular Weight519.91 g/mol
Exact Mass519.13
IUPAC Name[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(2-chloro-6-methylphenyl)carbamate
SMILESCc1cccc(Cl)c1NC(=O)Oc1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIInChI=1S/C24H21ClF3N5O3/c1-15-5-4-8-18(25)21(15)29-23(35)36-20-10-9-19(30-31-20)32-11-13-33(14-12-32)22(34)16-6-2-3-7-17(16)24(26,27)28/h2-10H,11-14H2,1H3,(H,29,35)
InChIKeySSJADXHBUBSSJG-UHFFFAOYSA-N
XLogP5.03
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.91
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[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-fluoro-5-methylphenyl)carbamate
CID 67418605
N-(2,6-dichlorophenyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 66849746
[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-pyridazin-3-ylcarbamate
CID 67419712
[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(2-methoxy-3,3-dimethylbutyl)carbamate
CID 67418836
[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(4-cyclopropylbutyl)carbamate
CID 67418376
[4-(6-phenoxypyridazin-3-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 30774042
N-(3-fluoro-2-methylphenyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 25096737
N-(2,4-dimethylphenyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 66850169
N-(3-chlorophenyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 66850011
[4-[6-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 121053728
[4-(2-chlorobenzoyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 32753291

Frequently Asked Questions

What is the IUPAC name of [6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(2-chloro-6-methylphenyl)carbamate?
The IUPAC name of [6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(2-chloro-6-methylphenyl)carbamate (CID 67418186) is [6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(2-chloro-6-methylphenyl)carbamate.
What is the SMILES notation for [6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(2-chloro-6-methylphenyl)carbamate?
The canonical SMILES for [6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(2-chloro-6-methylphenyl)carbamate is Cc1cccc(Cl)c1NC(=O)Oc1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1.
What is the InChIKey of [6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(2-chloro-6-methylphenyl)carbamate?
The InChIKey is SSJADXHBUBSSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N5O3/c1-15-5-4-8-18(25)21(15)29-23(35)36-20-10-9-19(30-31-20)32-11-13-33(14-12-32)22(34)16-6-2-3-7-17(16)24(26,27)28/h2-10H,11-14H2,1H3,(H,29,35).
What are the key properties of [6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(2-chloro-6-methylphenyl)carbamate?
[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(2-chloro-6-methylphenyl)carbamate has a molecular weight of 519.91 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(2-chloro-6-methylphenyl)carbamate is sourced from PubChem (CID 67418186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).