3-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-4-methyl-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridazine

C28H25ClF4N6O2 — CID 176739416

IUPAC3-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-4-methyl-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridazine
SMILESCc1cc(-c2n[nH]c(C(F)(F)F)n2)nnc1CN1CCC(c2cccc3c2O[C@](C)(c2ccc(Cl)cc2F)O3)CC1
InChIInChI=1S/C28H25ClF4N6O2/c1-15-12-21(25-34-26(38-37-25)28(31,32)33)35-36-22(15)14-39-10-8-16(9-11-39)18-4-3-5-23-24(18)41-27(2,40-23)19-7-6-17(29)13-20(19)30/h3-7,12-13,16H,8-11,14H2,1-2H3,(H,34,37,38)/t27-/m1/s1
InChIKeyLRYVOXFJEAUYII-HHHXNRCGSA-N
MW588.99 g/mol
LogP6.41
Rot. Bonds5

About 3-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-4-methyl-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridazine

3-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-4-methyl-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridazine (PubChem CID 176739416) has the molecular formula C28H25ClF4N6O2 and a molecular weight of 588.99 g/mol. Its IUPAC name is 3-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-4-methyl-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridazine.

Molecular Properties

Compound Name3-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-4-methyl-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridazine
PubChem CID176739416
Molecular FormulaC28H25ClF4N6O2
Molecular Weight588.99 g/mol
Exact Mass588.17
IUPAC Name3-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-4-methyl-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridazine
SMILESCc1cc(-c2n[nH]c(C(F)(F)F)n2)nnc1CN1CCC(c2cccc3c2O[C@](C)(c2ccc(Cl)cc2F)O3)CC1
InChIInChI=1S/C28H25ClF4N6O2/c1-15-12-21(25-34-26(38-37-25)28(31,32)33)35-36-22(15)14-39-10-8-16(9-11-39)18-4-3-5-23-24(18)41-27(2,40-23)19-7-6-17(29)13-20(19)30/h3-7,12-13,16H,8-11,14H2,1-2H3,(H,34,37,38)/t27-/m1/s1
InChIKeyLRYVOXFJEAUYII-HHHXNRCGSA-N
XLogP6.41
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.99
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-[(2R)-2-methoxypropyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazine
CID 169090787
2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-3-ylmethyl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine
CID 168817336
2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(3-methylpyrrolidin-1-yl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine
CID 176655626
2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(2R)-2-methoxypropyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine
CID 168817212
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-methoxypropyl)-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridine
CID 167011125
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(2H-tetrazol-5-yl)-3-(trifluoromethyl)pyridine
CID 176739427
3-fluoro-4-[(2S)-2-methyl-4-[1-[[7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazin-6-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]benzonitrile
CID 169090796
3-fluoro-4-[2-methyl-4-[1-[[7-(oxetan-2-ylmethyl)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazin-6-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]benzonitrile
CID 167011323
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-4-methyl-5-(2H-tetrazol-5-yl)pyridine
CID 176739419
2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methyl-5-[5-(oxan-3-yl)-1H-1,2,4-triazol-3-yl]pyridine
CID 176769187
6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N'-hydroxy-5-methylpyridine-2-carboximidamide
CID 168875155
1-[[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-b]pyridin-3-yl]methyl]cyclobutane-1-carbonitrile
CID 167010560

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-4-methyl-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridazine?
The IUPAC name of 3-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-4-methyl-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridazine (CID 176739416) is 3-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-4-methyl-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridazine.
What is the SMILES notation for 3-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-4-methyl-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridazine?
The canonical SMILES for 3-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-4-methyl-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridazine is Cc1cc(-c2n[nH]c(C(F)(F)F)n2)nnc1CN1CCC(c2cccc3c2O[C@](C)(c2ccc(Cl)cc2F)O3)CC1.
What is the InChIKey of 3-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-4-methyl-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridazine?
The InChIKey is LRYVOXFJEAUYII-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H25ClF4N6O2/c1-15-12-21(25-34-26(38-37-25)28(31,32)33)35-36-22(15)14-39-10-8-16(9-11-39)18-4-3-5-23-24(18)41-27(2,40-23)19-7-6-17(29)13-20(19)30/h3-7,12-13,16H,8-11,14H2,1-2H3,(H,34,37,38)/t27-/m1/s1.
What are the key properties of 3-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-4-methyl-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridazine?
3-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-4-methyl-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridazine has a molecular weight of 588.99 g/mol, XLogP of 6.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-4-methyl-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridazine is sourced from PubChem (CID 176739416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).