N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C20H21F3N6O — CID 42954362

IUPACN-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCC(NC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1nnc2ccccn12
InChIInChI=1S/C20H21F3N6O/c1-14(18-26-25-17-7-2-3-8-29(17)18)24-19(30)28-11-9-27(10-12-28)16-6-4-5-15(13-16)20(21,22)23/h2-8,13-14H,9-12H2,1H3,(H,24,30)
InChIKeyCEWFATYJPWZXRY-UHFFFAOYSA-N
MW418.42 g/mol
LogP3.34
Rot. Bonds3

About N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 42954362) has the molecular formula C20H21F3N6O and a molecular weight of 418.42 g/mol. Its IUPAC name is N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID42954362
Molecular FormulaC20H21F3N6O
Molecular Weight418.42 g/mol
Exact Mass418.17
IUPAC NameN-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCC(NC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1nnc2ccccn12
InChIInChI=1S/C20H21F3N6O/c1-14(18-26-25-17-7-2-3-8-29(17)18)24-19(30)28-11-9-27(10-12-28)16-6-4-5-15(13-16)20(21,22)23/h2-8,13-14H,9-12H2,1H3,(H,24,30)
InChIKeyCEWFATYJPWZXRY-UHFFFAOYSA-N
XLogP3.34
TPSA65.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea
CID 112834738
2,2,2-trifluoro-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
CID 62492143
N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111233986
methyl (2S,3S)-3-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]pentanoate
CID 40576416
N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111234094
[(2S)-3-methyl-1-oxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-2-yl]urea
CID 51968388
2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 18082732
N,N-dimethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2973748
(2S)-N-propan-2-yl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 25384906
3-(oxan-4-yl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboxamide
CID 127655986
2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 18199925
N-(3,3-dimethylbutyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 38332211

Frequently Asked Questions

What is the IUPAC name of N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 42954362) is N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is CC(NC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1nnc2ccccn12.
What is the InChIKey of N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is CEWFATYJPWZXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O/c1-14(18-26-25-17-7-2-3-8-29(17)18)24-19(30)28-11-9-27(10-12-28)16-6-4-5-15(13-16)20(21,22)23/h2-8,13-14H,9-12H2,1H3,(H,24,30).
What are the key properties of N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 418.42 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 42954362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).