1-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone

C29H30F3N7O — CID 58366413

IUPAC1-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone
SMILESCCN1CCN(c2cc(C(=O)Cc3ccc(C)c(-n4cc(-c5cncnc5)nn4)c3)cc(C(F)(F)F)c2C)CC1
InChIInChI=1S/C29H30F3N7O/c1-4-37-7-9-38(10-8-37)27-14-22(13-24(20(27)3)29(30,31)32)28(40)12-21-6-5-19(2)26(11-21)39-17-25(35-36-39)23-15-33-18-34-16-23/h5-6,11,13-18H,4,7-10,12H2,1-3H3
InChIKeyOGHYGPXDWIVDGQ-UHFFFAOYSA-N
MW549.60 g/mol
LogP4.93
Rot. Bonds7

About 1-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone

1-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone (PubChem CID 58366413) has the molecular formula C29H30F3N7O and a molecular weight of 549.60 g/mol. Its IUPAC name is 1-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone
PubChem CID58366413
Molecular FormulaC29H30F3N7O
Molecular Weight549.60 g/mol
Exact Mass549.25
IUPAC Name1-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone
SMILESCCN1CCN(c2cc(C(=O)Cc3ccc(C)c(-n4cc(-c5cncnc5)nn4)c3)cc(C(F)(F)F)c2C)CC1
InChIInChI=1S/C29H30F3N7O/c1-4-37-7-9-38(10-8-37)27-14-22(13-24(20(27)3)29(30,31)32)28(40)12-21-6-5-19(2)26(11-21)39-17-25(35-36-39)23-15-33-18-34-16-23/h5-6,11,13-18H,4,7-10,12H2,1-3H3
InChIKeyOGHYGPXDWIVDGQ-UHFFFAOYSA-N
XLogP4.93
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.60
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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Nilotinib Hydrochloride Anhydrous
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N-{3-[3-(Dimethylamino)propyl]-5-(Trifluoromethyl)phenyl}-4-Methyl-3-[(3-Pyrimidin-4-Ylpyridin-2-Yl)amino]benzamide
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(5P)-2-[(S)-cyclopropyl(4-methylpyridin-2-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-7-[(2-methyl-1H-imidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one
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Ddr-trk-1
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3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
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3-[4-(2-aminopyrimidin-5-yl)triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
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7-[(2-Methylimidazol-1-yl)methyl]-2-[(2-methylpyridin-4-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
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7-[(2-Methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one
CID 153238800
2-[(4-Ethylpyridin-2-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[(2-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one
CID 153572297

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone?
The IUPAC name of 1-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone (CID 58366413) is 1-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone is CCN1CCN(c2cc(C(=O)Cc3ccc(C)c(-n4cc(-c5cncnc5)nn4)c3)cc(C(F)(F)F)c2C)CC1.
What is the InChIKey of 1-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone?
The InChIKey is OGHYGPXDWIVDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N7O/c1-4-37-7-9-38(10-8-37)27-14-22(13-24(20(27)3)29(30,31)32)28(40)12-21-6-5-19(2)26(11-21)39-17-25(35-36-39)23-15-33-18-34-16-23/h5-6,11,13-18H,4,7-10,12H2,1-3H3.
What are the key properties of 1-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone?
1-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone has a molecular weight of 549.60 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone is sourced from PubChem (CID 58366413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).