N-[2-(benzylamino)-2-oxoethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide

C21H22F3N7O2 — CID 38639408

IUPACN-[2-(benzylamino)-2-oxoethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
SMILESO=C(CNC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)NCc1ccccc1
InChIInChI=1S/C21H22F3N7O2/c22-21(23,24)20-28-27-16-6-7-17(29-31(16)20)30-10-8-15(9-11-30)19(33)26-13-18(32)25-12-14-4-2-1-3-5-14/h1-7,15H,8-13H2,(H,25,32)(H,26,33)
InChIKeySATVMUZBIYMMDU-UHFFFAOYSA-N
MW461.45 g/mol
LogP1.79
Rot. Bonds6

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

N-[2-(benzylamino)-2-oxoethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (PubChem CID 38639408) has the molecular formula C21H22F3N7O2 and a molecular weight of 461.45 g/mol. Its IUPAC name is N-[2-(benzylamino)-2-oxoethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(benzylamino)-2-oxoethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
PubChem CID38639408
Molecular FormulaC21H22F3N7O2
Molecular Weight461.45 g/mol
Exact Mass461.18
IUPAC NameN-[2-(benzylamino)-2-oxoethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
SMILESO=C(CNC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)NCc1ccccc1
InChIInChI=1S/C21H22F3N7O2/c22-21(23,24)20-28-27-16-6-7-17(29-31(16)20)30-10-8-15(9-11-30)19(33)26-13-18(32)25-12-14-4-2-1-3-5-14/h1-7,15H,8-13H2,(H,25,32)(H,26,33)
InChIKeySATVMUZBIYMMDU-UHFFFAOYSA-N
XLogP1.79
TPSA104.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3-fluorophenyl)methyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 171473313
N-[(3-bromophenyl)methyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 171473329
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 17478394
N-[(3,5-dichlorophenyl)methyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 171473315
N-(2-pyrrolidin-1-ylethyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 171473326
N-(2-phenylbutyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 46520982
N-[2-(1-benzothiophen-3-yl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 112837126
N-(1-benzylpyrrolidin-3-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 24621682
N-[2-(diethylamino)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 29369092
N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 55859260
N-[(1R)-1-phenylethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 42153408
N-[(3-fluoro-4-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 55669756

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzylamino)-2-oxoethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The IUPAC name of N-[2-(benzylamino)-2-oxoethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (CID 38639408) is N-[2-(benzylamino)-2-oxoethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(benzylamino)-2-oxoethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-(benzylamino)-2-oxoethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is O=C(CNC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)NCc1ccccc1.
What is the InChIKey of N-[2-(benzylamino)-2-oxoethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The InChIKey is SATVMUZBIYMMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N7O2/c22-21(23,24)20-28-27-16-6-7-17(29-31(16)20)30-10-8-15(9-11-30)19(33)26-13-18(32)25-12-14-4-2-1-3-5-14/h1-7,15H,8-13H2,(H,25,32)(H,26,33).
What are the key properties of N-[2-(benzylamino)-2-oxoethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
N-[2-(benzylamino)-2-oxoethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide has a molecular weight of 461.45 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzylamino)-2-oxoethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is sourced from PubChem (CID 38639408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).