N-[3,5-bis(trifluoromethyl)phenyl]-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide

C21H18F6N6O — CID 90514811

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCN(c2ccc(-n3ccnc3)nn2)C1
InChIInChI=1S/C21H18F6N6O/c22-20(23,24)14-8-15(21(25,26)27)10-16(9-14)29-19(34)13-2-1-6-32(11-13)17-3-4-18(31-30-17)33-7-5-28-12-33/h3-5,7-10,12-13H,1-2,6,11H2,(H,29,34)
InChIKeyOUNTYLLBPHMCGH-UHFFFAOYSA-N
MW484.40 g/mol
LogP4.55
Rot. Bonds4

About N-[3,5-bis(trifluoromethyl)phenyl]-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide

N-[3,5-bis(trifluoromethyl)phenyl]-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide (PubChem CID 90514811) has the molecular formula C21H18F6N6O and a molecular weight of 484.40 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
PubChem CID90514811
Molecular FormulaC21H18F6N6O
Molecular Weight484.40 g/mol
Exact Mass484.14
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCN(c2ccc(-n3ccnc3)nn2)C1
InChIInChI=1S/C21H18F6N6O/c22-20(23,24)14-8-15(21(25,26)27)10-16(9-14)29-19(34)13-2-1-6-32(11-13)17-3-4-18(31-30-17)33-7-5-28-12-33/h3-5,7-10,12-13H,1-2,6,11H2,(H,29,34)
InChIKeyOUNTYLLBPHMCGH-UHFFFAOYSA-N
XLogP4.55
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.40
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-fluorophenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 90514741
N-(3,4-difluorophenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 90514742
(3S)-N-(3-fluorophenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 52907697
(3R)-N-(3-fluoro-4-methylphenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 52907702
N-(3-bromophenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 90514823
N-(2,5-difluorophenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 90514846
1-(6-imidazol-1-ylpyridazin-3-yl)-N-(1H-indazol-6-yl)piperidine-3-carboxamide
CID 52993035
(3S)-1-(6-imidazol-1-ylpyridazin-3-yl)-N-[3-(methanesulfonamido)phenyl]piperidine-3-carboxamide
CID 52907741
N-(2,6-dimethylphenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 90514780
1-(6-imidazol-1-ylpyridazin-3-yl)-N-(2-methylsulfanylphenyl)piperidine-3-carboxamide
CID 52993023
1-(6-imidazol-1-ylpyridazin-3-yl)-N-(4-methyl-1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 90514767
1-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]-N-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 121103832

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide (CID 90514811) is N-[3,5-bis(trifluoromethyl)phenyl]-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide is O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCN(c2ccc(-n3ccnc3)nn2)C1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide?
The InChIKey is OUNTYLLBPHMCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6N6O/c22-20(23,24)14-8-15(21(25,26)27)10-16(9-14)29-19(34)13-2-1-6-32(11-13)17-3-4-18(31-30-17)33-7-5-28-12-33/h3-5,7-10,12-13H,1-2,6,11H2,(H,29,34).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide?
N-[3,5-bis(trifluoromethyl)phenyl]-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide has a molecular weight of 484.40 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide is sourced from PubChem (CID 90514811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).