[6-[3-(1-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen

C21H29F3N4O2 — CID 159182501

IUPAC[6-[3-(1-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen
SMILESCc1ncccc1C(=O)c1nc(N2CCNC(C(O)C(C)C)C2)ccc1C(F)(F)F.[H][H].[H][H]
InChIInChI=1S/C21H25F3N4O2.2H2/c1-12(2)19(29)16-11-28(10-9-26-16)17-7-6-15(21(22,23)24)18(27-17)20(30)14-5-4-8-25-13(14)3;;/h4-8,12,16,19,26,29H,9-11H2,1-3H3;2*1H
InChIKeyKNBQQVKXOMGXFZ-UHFFFAOYSA-N
MW426.48 g/mol
LogP3.32
Rot. Bonds5

About [6-[3-(1-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen

[6-[3-(1-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen (PubChem CID 159182501) has the molecular formula C21H29F3N4O2 and a molecular weight of 426.48 g/mol. Its IUPAC name is [6-[3-(1-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen.

Molecular Properties

Compound Name[6-[3-(1-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen
PubChem CID159182501
Molecular FormulaC21H29F3N4O2
Molecular Weight426.48 g/mol
Exact Mass426.22
IUPAC Name[6-[3-(1-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen
SMILESCc1ncccc1C(=O)c1nc(N2CCNC(C(O)C(C)C)C2)ccc1C(F)(F)F.[H][H].[H][H]
InChIInChI=1S/C21H25F3N4O2.2H2/c1-12(2)19(29)16-11-28(10-9-26-16)17-7-6-15(21(22,23)24)18(27-17)20(30)14-5-4-8-25-13(14)3;;/h4-8,12,16,19,26,29H,9-11H2,1-3H3;2*1H
InChIKeyKNBQQVKXOMGXFZ-UHFFFAOYSA-N
XLogP3.32
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[6-(3-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen
CID 159617044
(2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen
CID 161397351
[6-[[(2R)-2-(aminomethyl)-2-phenylbutyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[6-[[(2S)-2-(aminomethyl)-2-phenylbutyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[6-[3-(1-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen
CID 159444107
[3-(1-fluoroethenyl)-6-[(3S)-3-(2-fluoro-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone
CID 159031945
[3-ethynyl-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen
CID 160823075
(2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone;molecular hydrogen
CID 162186474
2-methyl-1-[4-[6-[N-methyl-C-(2-methyl-3-pyridinyl)carbonimidoyl]-5-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]propan-1-amine
CID 91353420
[6-[[(1S)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen
CID 162136037
(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-(2-hydroxyethylamino)-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[3-(trifluoromethyl)-6-[(2S)-2,3,3-trimethylbutoxy]-2-pyridinyl]methanone;molecular hydrogen
CID 160760286
(2-methyl-3-pyridinyl)-[6-[(3S)-3-phenylpiperazin-1-yl]-3-prop-1-ynyl-2-pyridinyl]methanone
CID 160675066
(2-methyl-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-[(E)-prop-1-enyl]-2-pyridinyl]methanone
CID 58207545
(2-amino-3-pyridinyl)-[3-cyclopropyl-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;molecular hydrogen
CID 157168458

Frequently Asked Questions

What is the IUPAC name of [6-[3-(1-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen?
The IUPAC name of [6-[3-(1-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen (CID 159182501) is [6-[3-(1-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen.
What is the SMILES notation for [6-[3-(1-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen?
The canonical SMILES for [6-[3-(1-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen is Cc1ncccc1C(=O)c1nc(N2CCNC(C(O)C(C)C)C2)ccc1C(F)(F)F.[H][H].[H][H].
What is the InChIKey of [6-[3-(1-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen?
The InChIKey is KNBQQVKXOMGXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O2.2H2/c1-12(2)19(29)16-11-28(10-9-26-16)17-7-6-15(21(22,23)24)18(27-17)20(30)14-5-4-8-25-13(14)3;;/h4-8,12,16,19,26,29H,9-11H2,1-3H3;2*1H.
What are the key properties of [6-[3-(1-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen?
[6-[3-(1-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen has a molecular weight of 426.48 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(1-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen is sourced from PubChem (CID 159182501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).