1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-[6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]ethanone

C28H28F3N7O2 — CID 58563199

IUPAC1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-[6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]ethanone
SMILESCOc1ccc(C(=O)Cc2cnc(C)c(-n3cc(-c4cncc(N5CCN(C)CC5)c4)nn3)c2)cc1C(F)(F)F
InChIInChI=1S/C28H28F3N7O2/c1-18-25(10-19(14-33-18)11-26(39)20-4-5-27(40-3)23(13-20)28(29,30)31)38-17-24(34-35-38)21-12-22(16-32-15-21)37-8-6-36(2)7-9-37/h4-5,10,12-17H,6-9,11H2,1-3H3
InChIKeyUWSIBVSRCNUQPD-UHFFFAOYSA-N
MW551.57 g/mol
LogP4.24
Rot. Bonds7

About 1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-[6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]ethanone

1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-[6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]ethanone (PubChem CID 58563199) has the molecular formula C28H28F3N7O2 and a molecular weight of 551.57 g/mol. Its IUPAC name is 1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-[6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-[6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]ethanone
PubChem CID58563199
Molecular FormulaC28H28F3N7O2
Molecular Weight551.57 g/mol
Exact Mass551.23
IUPAC Name1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-[6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]ethanone
SMILESCOc1ccc(C(=O)Cc2cnc(C)c(-n3cc(-c4cncc(N5CCN(C)CC5)c4)nn3)c2)cc1C(F)(F)F
InChIInChI=1S/C28H28F3N7O2/c1-18-25(10-19(14-33-18)11-26(39)20-4-5-27(40-3)23(13-20)28(29,30)31)38-17-24(34-35-38)21-12-22(16-32-15-21)37-8-6-36(2)7-9-37/h4-5,10,12-17H,6-9,11H2,1-3H3
InChIKeyUWSIBVSRCNUQPD-UHFFFAOYSA-N
XLogP4.24
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.57
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-[6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]ethanone with MolForge

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Related Compounds

N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-(2,6-difluoro-4-methoxyphenyl)-5-fluoropyridine-2-carboxamide
CID 91937644
(4-Methoxy-3,5-dimethylphenyl)[1-(2-pyridinylmethyl)-3-piperidinyl]methanone
CID 16188714
(4-Methoxy-3,5-dimethylphenyl)[1-(5-quinoxalinylmethyl)-3-piperidinyl]methanone
CID 16191484
[(1S,2S)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]cyclopropyl]-(4-methoxyphenyl)methanone
CID 70687236
N-ethyl-2-[(4-methoxyphenyl)methyl]-6-(1-methyltriazol-4-yl)pyridine-4-carboxamide
CID 164617958
N-ethyl-2-[(2-methoxyphenyl)methyl]-6-(1-methyltriazol-4-yl)pyridine-4-carboxamide
CID 164623537
3-(1-methyltriazol-4-yl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide
CID 164630300
[4-[[4-(2,2,2-Trifluoroethoxy)phenyl]methyl]piperazin-1-yl]-[6-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]-3-pyridinyl]methanone
CID 168291273
[(3R)-3-[(4-methoxy-3-pyridin-2-ylphenyl)methyl]morpholin-4-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 71565795
[(3R)-3-[(4-methoxy-3-pyrazin-2-ylphenyl)methyl]morpholin-4-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 71565873
N-(6-methyl-4-phenylpyridin-3-yl)-3-(1-methylpyrazol-3-yl)-4-(trifluoromethoxy)benzamide
CID 118393117
1-(4-Methoxyphenyl)-2-(1-phenyl(1,2,3-triazolo[4,5-c]pyridin-5-yl))ethan-1-one, bromide
CID 14927511

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-[6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]ethanone?
The IUPAC name of 1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-[6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]ethanone (CID 58563199) is 1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-[6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-[6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]ethanone?
The canonical SMILES for 1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-[6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]ethanone is COc1ccc(C(=O)Cc2cnc(C)c(-n3cc(-c4cncc(N5CCN(C)CC5)c4)nn3)c2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-[6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]ethanone?
The InChIKey is UWSIBVSRCNUQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O2/c1-18-25(10-19(14-33-18)11-26(39)20-4-5-27(40-3)23(13-20)28(29,30)31)38-17-24(34-35-38)21-12-22(16-32-15-21)37-8-6-36(2)7-9-37/h4-5,10,12-17H,6-9,11H2,1-3H3.
What are the key properties of 1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-[6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]ethanone?
1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-[6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]ethanone has a molecular weight of 551.57 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-[6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]ethanone is sourced from PubChem (CID 58563199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).