3-benzyl-4,5-dimethyl-6-[(3R)-3-methyl-4-[4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]pyridazine

C25H27F3N4O2S — CID 67179023

IUPAC3-benzyl-4,5-dimethyl-6-[(3R)-3-methyl-4-[4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]pyridazine
SMILESCc1c(Cc2ccccc2)nnc(N2CCN(c3ccc(S(=O)(=O)C(F)(F)F)cc3)[C@H](C)C2)c1C
InChIInChI=1S/C25H27F3N4O2S/c1-17-16-31(24-19(3)18(2)23(29-30-24)15-20-7-5-4-6-8-20)13-14-32(17)21-9-11-22(12-10-21)35(33,34)25(26,27)28/h4-12,17H,13-16H2,1-3H3/t17-/m1/s1
InChIKeyVHQIYRKDXQNIPA-QGZVFWFLSA-N
MW504.58 g/mol
LogP4.69
Rot. Bonds5

About 3-benzyl-4,5-dimethyl-6-[(3R)-3-methyl-4-[4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]pyridazine

3-benzyl-4,5-dimethyl-6-[(3R)-3-methyl-4-[4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]pyridazine (PubChem CID 67179023) has the molecular formula C25H27F3N4O2S and a molecular weight of 504.58 g/mol. Its IUPAC name is 3-benzyl-4,5-dimethyl-6-[(3R)-3-methyl-4-[4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]pyridazine.

Molecular Properties

Compound Name3-benzyl-4,5-dimethyl-6-[(3R)-3-methyl-4-[4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]pyridazine
PubChem CID67179023
Molecular FormulaC25H27F3N4O2S
Molecular Weight504.58 g/mol
Exact Mass504.18
IUPAC Name3-benzyl-4,5-dimethyl-6-[(3R)-3-methyl-4-[4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]pyridazine
SMILESCc1c(Cc2ccccc2)nnc(N2CCN(c3ccc(S(=O)(=O)C(F)(F)F)cc3)[C@H](C)C2)c1C
InChIInChI=1S/C25H27F3N4O2S/c1-17-16-31(24-19(3)18(2)23(29-30-24)15-20-7-5-4-6-8-20)13-14-32(17)21-9-11-22(12-10-21)35(33,34)25(26,27)28/h4-12,17H,13-16H2,1-3H3/t17-/m1/s1
InChIKeyVHQIYRKDXQNIPA-QGZVFWFLSA-N
XLogP4.69
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4,5-dimethyl-6-[(3R)-3-methyl-4-[4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]pyridazine?
The IUPAC name of 3-benzyl-4,5-dimethyl-6-[(3R)-3-methyl-4-[4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]pyridazine (CID 67179023) is 3-benzyl-4,5-dimethyl-6-[(3R)-3-methyl-4-[4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]pyridazine.
What is the SMILES notation for 3-benzyl-4,5-dimethyl-6-[(3R)-3-methyl-4-[4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]pyridazine?
The canonical SMILES for 3-benzyl-4,5-dimethyl-6-[(3R)-3-methyl-4-[4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]pyridazine is Cc1c(Cc2ccccc2)nnc(N2CCN(c3ccc(S(=O)(=O)C(F)(F)F)cc3)[C@H](C)C2)c1C.
What is the InChIKey of 3-benzyl-4,5-dimethyl-6-[(3R)-3-methyl-4-[4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]pyridazine?
The InChIKey is VHQIYRKDXQNIPA-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H27F3N4O2S/c1-17-16-31(24-19(3)18(2)23(29-30-24)15-20-7-5-4-6-8-20)13-14-32(17)21-9-11-22(12-10-21)35(33,34)25(26,27)28/h4-12,17H,13-16H2,1-3H3/t17-/m1/s1.
What are the key properties of 3-benzyl-4,5-dimethyl-6-[(3R)-3-methyl-4-[4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]pyridazine?
3-benzyl-4,5-dimethyl-6-[(3R)-3-methyl-4-[4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]pyridazine has a molecular weight of 504.58 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4,5-dimethyl-6-[(3R)-3-methyl-4-[4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]pyridazine is sourced from PubChem (CID 67179023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).