[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone

C25H21F3N4O — CID 39998594

IUPAC[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
SMILESO=C(c1ccccc1-c1ccc(C(F)(F)F)cc1)N1CCC[C@@H](c2nnc3ccccn23)C1
InChIInChI=1S/C25H21F3N4O/c26-25(27,28)19-12-10-17(11-13-19)20-7-1-2-8-21(20)24(33)31-14-5-6-18(16-31)23-30-29-22-9-3-4-15-32(22)23/h1-4,7-13,15,18H,5-6,14,16H2/t18-/m1/s1
InChIKeyXRINNTZKHIZCGD-GOSISDBHSA-N
MW450.46 g/mol
LogP5.43
Rot. Bonds3

About [(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone

[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone (PubChem CID 39998594) has the molecular formula C25H21F3N4O and a molecular weight of 450.46 g/mol. Its IUPAC name is [(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone.

Molecular Properties

Compound Name[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
PubChem CID39998594
Molecular FormulaC25H21F3N4O
Molecular Weight450.46 g/mol
Exact Mass450.17
IUPAC Name[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
SMILESO=C(c1ccccc1-c1ccc(C(F)(F)F)cc1)N1CCC[C@@H](c2nnc3ccccn23)C1
InChIInChI=1S/C25H21F3N4O/c26-25(27,28)19-12-10-17(11-13-19)20-7-1-2-8-21(20)24(33)31-14-5-6-18(16-31)23-30-29-22-9-3-4-15-32(22)23/h1-4,7-13,15,18H,5-6,14,16H2/t18-/m1/s1
InChIKeyXRINNTZKHIZCGD-GOSISDBHSA-N
XLogP5.43
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.46
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-iodophenyl)-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 42896883
[2-(difluoromethoxy)phenyl]-[(3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 51929159
[(3R)-3-hydroxypyrrolidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 111560971
[3-(1-aminoethyl)piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride
CID 119594333
(2-methylquinolin-3-yl)-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]methanone
CID 86918371
3-(4-tert-butylphenyl)-1-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one
CID 51926466
(3-aminophenyl)-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone;dihydrochloride
CID 119837128
(2-phenyl-1,3-thiazol-4-yl)-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 51926476
[(3R)-1-(4-methylbenzoyl)piperidin-3-yl]-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 94111010
2,3-dihydro-1-benzofuran-5-yl-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 47024138
N-[2-oxo-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethyl]-4-phenylbenzamide
CID 78826881
1-ethyl-4-[(3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]pyridin-2-one
CID 125171730

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone?
The IUPAC name of [(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone (CID 39998594) is [(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone.
What is the SMILES notation for [(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone?
The canonical SMILES for [(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone is O=C(c1ccccc1-c1ccc(C(F)(F)F)cc1)N1CCC[C@@H](c2nnc3ccccn23)C1.
What is the InChIKey of [(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone?
The InChIKey is XRINNTZKHIZCGD-GOSISDBHSA-N. The full InChI is InChI=1S/C25H21F3N4O/c26-25(27,28)19-12-10-17(11-13-19)20-7-1-2-8-21(20)24(33)31-14-5-6-18(16-31)23-30-29-22-9-3-4-15-32(22)23/h1-4,7-13,15,18H,5-6,14,16H2/t18-/m1/s1.
What are the key properties of [(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone?
[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone has a molecular weight of 450.46 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone is sourced from PubChem (CID 39998594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).