7,8-bis(4-chlorophenyl)-2-[[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one

C31H24Cl2F3N5O2 — CID 59716537

IUPAC7,8-bis(4-chlorophenyl)-2-[[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=C(c1ccc(Cn2nc3c(-c4ccc(Cl)cc4)c(-c4ccc(Cl)cc4)cnn3c2=O)cc1)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C31H24Cl2F3N5O2/c32-24-9-5-20(6-10-24)26-17-37-41-28(27(26)21-7-11-25(33)12-8-21)38-40(30(41)43)18-19-1-3-22(4-2-19)29(42)39-15-13-23(14-16-39)31(34,35)36/h1-12,17,23H,13-16,18H2
InChIKeyGEVGNBRUYBBIHG-UHFFFAOYSA-N
MW626.47 g/mol
LogP6.99
Rot. Bonds5

About 7,8-bis(4-chlorophenyl)-2-[[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one

7,8-bis(4-chlorophenyl)-2-[[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 59716537) has the molecular formula C31H24Cl2F3N5O2 and a molecular weight of 626.47 g/mol. Its IUPAC name is 7,8-bis(4-chlorophenyl)-2-[[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name7,8-bis(4-chlorophenyl)-2-[[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID59716537
Molecular FormulaC31H24Cl2F3N5O2
Molecular Weight626.47 g/mol
Exact Mass625.13
IUPAC Name7,8-bis(4-chlorophenyl)-2-[[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=C(c1ccc(Cn2nc3c(-c4ccc(Cl)cc4)c(-c4ccc(Cl)cc4)cnn3c2=O)cc1)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C31H24Cl2F3N5O2/c32-24-9-5-20(6-10-24)26-17-37-41-28(27(26)21-7-11-25(33)12-8-21)38-40(30(41)43)18-19-1-3-22(4-2-19)29(42)39-15-13-23(14-16-39)31(34,35)36/h1-12,17,23H,13-16,18H2
InChIKeyGEVGNBRUYBBIHG-UHFFFAOYSA-N
XLogP6.99
TPSA72.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.47
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[8-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzoic acid
CID 59716887
7-(4-chlorophenyl)-8-(4-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716916
7-(4-chlorophenyl)-8-pyridin-4-yl-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 11988751
7,8-bis(4-chlorophenyl)-2-[(4-phenylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 11990330
2-methylpropyl 4-[[7,8-bis(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]benzoate
CID 59716777
8-(4-chlorophenyl)-7-pyridin-3-yl-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716811
7,8-bis(4-chlorophenyl)-2-[[3-(difluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716828
7-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-8-carbonitrile
CID 69197963
7,8-bis(4-chlorophenyl)-2-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716854
7,8-bis(4-chlorophenyl)-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-7-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716853
8-(5-chloro-6-methoxy-3-pyridinyl)-7-(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 71099076
7-(4-chlorophenyl)-8-phenoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716849

Frequently Asked Questions

What is the IUPAC name of 7,8-bis(4-chlorophenyl)-2-[[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 7,8-bis(4-chlorophenyl)-2-[[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 59716537) is 7,8-bis(4-chlorophenyl)-2-[[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 7,8-bis(4-chlorophenyl)-2-[[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 7,8-bis(4-chlorophenyl)-2-[[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one is O=C(c1ccc(Cn2nc3c(-c4ccc(Cl)cc4)c(-c4ccc(Cl)cc4)cnn3c2=O)cc1)N1CCC(C(F)(F)F)CC1.
What is the InChIKey of 7,8-bis(4-chlorophenyl)-2-[[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is GEVGNBRUYBBIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24Cl2F3N5O2/c32-24-9-5-20(6-10-24)26-17-37-41-28(27(26)21-7-11-25(33)12-8-21)38-40(30(41)43)18-19-1-3-22(4-2-19)29(42)39-15-13-23(14-16-39)31(34,35)36/h1-12,17,23H,13-16,18H2.
What are the key properties of 7,8-bis(4-chlorophenyl)-2-[[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
7,8-bis(4-chlorophenyl)-2-[[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 626.47 g/mol, XLogP of 6.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-bis(4-chlorophenyl)-2-[[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 59716537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).