[3-[3,5-bis(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone

C20H17F6N5O — CID 134800626

IUPAC[3-[3,5-bis(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc3nnc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3c2)CC1
InChIInChI=1S/C20H17F6N5O/c1-29-4-6-30(7-5-29)18(32)12-2-3-16-27-28-17(31(16)11-12)13-8-14(19(21,22)23)10-15(9-13)20(24,25)26/h2-3,8-11H,4-7H2,1H3
InChIKeyQSCDJROLOQLPMB-UHFFFAOYSA-N
MW457.38 g/mol
LogP3.82
Rot. Bonds2

About [3-[3,5-bis(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone

[3-[3,5-bis(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 134800626) has the molecular formula C20H17F6N5O and a molecular weight of 457.38 g/mol. Its IUPAC name is [3-[3,5-bis(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-[3,5-bis(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID134800626
Molecular FormulaC20H17F6N5O
Molecular Weight457.38 g/mol
Exact Mass457.13
IUPAC Name[3-[3,5-bis(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc3nnc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3c2)CC1
InChIInChI=1S/C20H17F6N5O/c1-29-4-6-30(7-5-29)18(32)12-2-3-16-27-28-17(31(16)11-12)13-8-14(19(21,22)23)10-15(9-13)20(24,25)26/h2-3,8-11H,4-7H2,1H3
InChIKeyQSCDJROLOQLPMB-UHFFFAOYSA-N
XLogP3.82
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.38
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]piperidine-4-carboxylate
CID 134799912
3-[3,5-bis(trifluoromethyl)phenyl]-N-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 134798880
3-(3,5-dimethylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 62388963
3-[3,5-bis(trifluoromethyl)phenyl]-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 134798846
(4-methylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone chloride
CID 53350752
3-[3,5-bis(trifluoromethyl)phenyl]-N-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 134798531
[3-(5-chloro-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-pyrrolidin-1-ylmethanone
CID 134795363
N,N-dimethyl-3-[6-(4-methylpiperazine-1-carbonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155837567
[3-(5-chloro-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-morpholin-4-ylmethanone
CID 134794472
(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-thiomorpholin-4-ylmethanone
CID 97211527
(4-methylpiperazin-1-yl)-[3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone
CID 131650706
ethyl 1-[3-(1H-pyrrol-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]piperidine-4-carboxylate
CID 137291244

Frequently Asked Questions

What is the IUPAC name of [3-[3,5-bis(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [3-[3,5-bis(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone (CID 134800626) is [3-[3,5-bis(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-[3,5-bis(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [3-[3,5-bis(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc3nnc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3c2)CC1.
What is the InChIKey of [3-[3,5-bis(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is QSCDJROLOQLPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6N5O/c1-29-4-6-30(7-5-29)18(32)12-2-3-16-27-28-17(31(16)11-12)13-8-14(19(21,22)23)10-15(9-13)20(24,25)26/h2-3,8-11H,4-7H2,1H3.
What are the key properties of [3-[3,5-bis(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone?
[3-[3,5-bis(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 457.38 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3,5-bis(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 134800626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).