1-(4-methylphenyl)-3-[[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]methyl]urea

C20H22F3N7O — CID 51134808

IUPAC1-(4-methylphenyl)-3-[[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]methyl]urea
SMILESCc1ccc(NC(=O)NCC2CCCN(c3ccc4nnc(C(F)(F)F)n4n3)C2)cc1
InChIInChI=1S/C20H22F3N7O/c1-13-4-6-15(7-5-13)25-19(31)24-11-14-3-2-10-29(12-14)17-9-8-16-26-27-18(20(21,22)23)30(16)28-17/h4-9,14H,2-3,10-12H2,1H3,(H2,24,25,31)
InChIKeyPKMVYFQQPSEGRH-UHFFFAOYSA-N
MW433.44 g/mol
LogP3.49
Rot. Bonds4

About 1-(4-methylphenyl)-3-[[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]methyl]urea

1-(4-methylphenyl)-3-[[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]methyl]urea (PubChem CID 51134808) has the molecular formula C20H22F3N7O and a molecular weight of 433.44 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]methyl]urea
PubChem CID51134808
Molecular FormulaC20H22F3N7O
Molecular Weight433.44 g/mol
Exact Mass433.18
IUPAC Name1-(4-methylphenyl)-3-[[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]methyl]urea
SMILESCc1ccc(NC(=O)NCC2CCCN(c3ccc4nnc(C(F)(F)F)n4n3)C2)cc1
InChIInChI=1S/C20H22F3N7O/c1-13-4-6-15(7-5-13)25-19(31)24-11-14-3-2-10-29(12-14)17-9-8-16-26-27-18(20(21,22)23)30(16)28-17/h4-9,14H,2-3,10-12H2,1H3,(H2,24,25,31)
InChIKeyPKMVYFQQPSEGRH-UHFFFAOYSA-N
XLogP3.49
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]methanamine
CID 106950587
(3R)-N-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide
CID 39349284
1-(4-methylphenyl)-3-[[(3R)-1-pyrazin-2-ylpiperidin-3-yl]methyl]urea
CID 124559977
N-butyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide
CID 49431618
1-(4-methylphenyl)-3-[[(3R)-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]urea
CID 52513508
(3R)-N-(3-chloro-4-fluorophenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide
CID 39339800
N-cycloheptyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide
CID 42654035
N-[4-(diethylamino)phenyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 46567401
(3S)-N-(3-chloro-4-methoxyphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide
CID 39313401
6-(3-ethylazetidin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 59149788
[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]azetidin-3-yl]methanol
CID 67340864
1-(4-methylphenyl)-3-[[1-[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]piperidin-3-yl]methyl]urea
CID 154858524

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]methyl]urea?
The IUPAC name of 1-(4-methylphenyl)-3-[[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]methyl]urea (CID 51134808) is 1-(4-methylphenyl)-3-[[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]methyl]urea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]methyl]urea?
The canonical SMILES for 1-(4-methylphenyl)-3-[[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]methyl]urea is Cc1ccc(NC(=O)NCC2CCCN(c3ccc4nnc(C(F)(F)F)n4n3)C2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]methyl]urea?
The InChIKey is PKMVYFQQPSEGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N7O/c1-13-4-6-15(7-5-13)25-19(31)24-11-14-3-2-10-29(12-14)17-9-8-16-26-27-18(20(21,22)23)30(16)28-17/h4-9,14H,2-3,10-12H2,1H3,(H2,24,25,31).
What are the key properties of 1-(4-methylphenyl)-3-[[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]methyl]urea?
1-(4-methylphenyl)-3-[[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]methyl]urea has a molecular weight of 433.44 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]methyl]urea is sourced from PubChem (CID 51134808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).