4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C20H20F3N7O — CID 53189551

IUPAC4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N1CCN(c2cnn3c(C4CC4)nnc3c2)CC1
InChIInChI=1S/C20H20F3N7O/c21-20(22,23)14-2-1-3-15(10-14)25-19(31)29-8-6-28(7-9-29)16-11-17-26-27-18(13-4-5-13)30(17)24-12-16/h1-3,10-13H,4-9H2,(H,25,31)
InChIKeyLKTZPFXBGYWTJJ-UHFFFAOYSA-N
MW431.42 g/mol
LogP3.37
Rot. Bonds3

About 4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 53189551) has the molecular formula C20H20F3N7O and a molecular weight of 431.42 g/mol. Its IUPAC name is 4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID53189551
Molecular FormulaC20H20F3N7O
Molecular Weight431.42 g/mol
Exact Mass431.17
IUPAC Name4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N1CCN(c2cnn3c(C4CC4)nnc3c2)CC1
InChIInChI=1S/C20H20F3N7O/c21-20(22,23)14-2-1-3-15(10-14)25-19(31)29-8-6-28(7-9-29)16-11-17-26-27-18(13-4-5-13)30(17)24-12-16/h1-3,10-13H,4-9H2,(H,25,31)
InChIKeyLKTZPFXBGYWTJJ-UHFFFAOYSA-N
XLogP3.37
TPSA78.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-hydroxyphenyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 4129039
4-(4-acetylphenyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2210407
4-hydroxy-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 4251973
N,4-bis[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 162535440
4-[5-(dimethylamino)pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 91968747
N-(3,4-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113114108
N-(3-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2982408
N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 22614394
methyl 3-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]benzoate
CID 3820124
1-N-[3-(trifluoromethyl)phenyl]piperidine-1,3-dicarboxamide
CID 5297464
4-[(1-methylpyrazol-4-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 19293574
1-[[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]carbamoyl]piperidine-4-carboxylic acid
CID 122084742

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 53189551) is 4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)N1CCN(c2cnn3c(C4CC4)nnc3c2)CC1.
What is the InChIKey of 4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is LKTZPFXBGYWTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N7O/c21-20(22,23)14-2-1-3-15(10-14)25-19(31)29-8-6-28(7-9-29)16-11-17-26-27-18(13-4-5-13)30(17)24-12-16/h1-3,10-13H,4-9H2,(H,25,31).
What are the key properties of 4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 431.42 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 53189551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).