N-[(1R)-1-(1-adamantyl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide

C24H31F3N6O — CID 42160000

IUPACN-[(1R)-1-(1-adamantyl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
SMILESC[C@@H](NC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H31F3N6O/c1-14(23-11-15-8-16(12-23)10-17(9-15)13-23)28-21(34)18-4-6-32(7-5-18)20-3-2-19-29-30-22(24(25,26)27)33(19)31-20/h2-3,14-18H,4-13H2,1H3,(H,28,34)/t14-,15?,16?,17?,23?/m1/s1
InChIKeyQSFKFVYCBRULLS-KWJFTMPMSA-N
MW476.55 g/mol
LogP4.08
Rot. Bonds4

About N-[(1R)-1-(1-adamantyl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide

N-[(1R)-1-(1-adamantyl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (PubChem CID 42160000) has the molecular formula C24H31F3N6O and a molecular weight of 476.55 g/mol. Its IUPAC name is N-[(1R)-1-(1-adamantyl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(1-adamantyl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
PubChem CID42160000
Molecular FormulaC24H31F3N6O
Molecular Weight476.55 g/mol
Exact Mass476.25
IUPAC NameN-[(1R)-1-(1-adamantyl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
SMILESC[C@@H](NC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H31F3N6O/c1-14(23-11-15-8-16(12-23)10-17(9-15)13-23)28-21(34)18-4-6-32(7-5-18)20-3-2-19-29-30-22(24(25,26)27)33(19)31-20/h2-3,14-18H,4-13H2,1H3,(H,28,34)/t14-,15?,16?,17?,23?/m1/s1
InChIKeyQSFKFVYCBRULLS-KWJFTMPMSA-N
XLogP4.08
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-propan-2-yl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 17451047
N-[(1R)-1-phenylethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 42153408
N-(1-pyridin-2-ylethyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 24625959
N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 55661871
N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 46465623
N-[1-(furan-2-yl)propan-2-yl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 55614473
N-[1-(5-ethyl-1H-1,2,4-triazol-3-yl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 154834996
N-pyridin-4-yl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 17472942
N-[2-(diethylamino)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 29369092
N-[(1S,2R)-2-methylcyclohexyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 42160508
N-(5-methyl-1,2-oxazol-3-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 17492321
N-(5-chloro-2-methylphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 42160487

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1-adamantyl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The IUPAC name of N-[(1R)-1-(1-adamantyl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (CID 42160000) is N-[(1R)-1-(1-adamantyl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-(1-adamantyl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[(1R)-1-(1-adamantyl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is C[C@@H](NC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(1R)-1-(1-adamantyl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The InChIKey is QSFKFVYCBRULLS-KWJFTMPMSA-N. The full InChI is InChI=1S/C24H31F3N6O/c1-14(23-11-15-8-16(12-23)10-17(9-15)13-23)28-21(34)18-4-6-32(7-5-18)20-3-2-19-29-30-22(24(25,26)27)33(19)31-20/h2-3,14-18H,4-13H2,1H3,(H,28,34)/t14-,15?,16?,17?,23?/m1/s1.
What are the key properties of N-[(1R)-1-(1-adamantyl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
N-[(1R)-1-(1-adamantyl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide has a molecular weight of 476.55 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1-adamantyl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is sourced from PubChem (CID 42160000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).