[2-(2-methoxyethylamino)-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone

C21H25F3N4O3 — CID 126473875

IUPAC[2-(2-methoxyethylamino)-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
SMILESCOCCNc1nc(-c2cccc(OC(F)(F)F)c2)ccc1C(=O)N1CCN(C)CC1
InChIInChI=1S/C21H25F3N4O3/c1-27-9-11-28(12-10-27)20(29)17-6-7-18(26-19(17)25-8-13-30-2)15-4-3-5-16(14-15)31-21(22,23)24/h3-7,14H,8-13H2,1-2H3,(H,25,26)
InChIKeyWWMGSTHROZBUJE-UHFFFAOYSA-N
MW438.45 g/mol
LogP3.09
Rot. Bonds7

About [2-(2-methoxyethylamino)-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone

[2-(2-methoxyethylamino)-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 126473875) has the molecular formula C21H25F3N4O3 and a molecular weight of 438.45 g/mol. Its IUPAC name is [2-(2-methoxyethylamino)-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-(2-methoxyethylamino)-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID126473875
Molecular FormulaC21H25F3N4O3
Molecular Weight438.45 g/mol
Exact Mass438.19
IUPAC Name[2-(2-methoxyethylamino)-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
SMILESCOCCNc1nc(-c2cccc(OC(F)(F)F)c2)ccc1C(=O)N1CCN(C)CC1
InChIInChI=1S/C21H25F3N4O3/c1-27-9-11-28(12-10-27)20(29)17-6-7-18(26-19(17)25-8-13-30-2)15-4-3-5-16(14-15)31-21(22,23)24/h3-7,14H,8-13H2,1-2H3,(H,25,26)
InChIKeyWWMGSTHROZBUJE-UHFFFAOYSA-N
XLogP3.09
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxyethyl)-3-(6-((4-(trifluoromethoxy)phenyl)amino)-4-pyrimidinyl)benzamide
CID 44129660
6-(3-methoxyphenyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridine-3-carboxamide
CID 59743926
3-methoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 10783358
2-(3-(4-(2-Methoxyphenyl)piperazin-1-yl)propylamino)-N,N-dimethylnicotinamide
CID 9865577
N,N-dimethyl-2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyridine-3-carboxamide
CID 10552132
2-[3-[4-(2-methoxy-4-methylphenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide
CID 11795906
[3-Methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 58539094
Dipyridodiazepinone deriv. 57
CID 463577
Nevirapin 2,4-Disubstituted deriv. 13d
CID 464571
2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-N-methylpyridine-3-carboxamide
CID 10786203
N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 44586134
N-[4-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]butyl]benzamide
CID 11639248

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyethylamino)-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-(2-methoxyethylamino)-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone (CID 126473875) is [2-(2-methoxyethylamino)-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-(2-methoxyethylamino)-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-(2-methoxyethylamino)-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone is COCCNc1nc(-c2cccc(OC(F)(F)F)c2)ccc1C(=O)N1CCN(C)CC1.
What is the InChIKey of [2-(2-methoxyethylamino)-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is WWMGSTHROZBUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O3/c1-27-9-11-28(12-10-27)20(29)17-6-7-18(26-19(17)25-8-13-30-2)15-4-3-5-16(14-15)31-21(22,23)24/h3-7,14H,8-13H2,1-2H3,(H,25,26).
What are the key properties of [2-(2-methoxyethylamino)-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
[2-(2-methoxyethylamino)-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 438.45 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethylamino)-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 126473875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).