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

C32H34F3N7O2 — CID 58366401

IUPAC2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone
SMILESCc1ccc(CC(=O)c2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncc(N3CCOCC3)c2)nn1
InChIInChI=1S/C32H34F3N7O2/c1-22-3-4-23(14-31(43)24-15-26(32(33,34)35)18-27(16-24)40-7-5-39(2)6-8-40)13-30(22)42-21-29(37-38-42)25-17-28(20-36-19-25)41-9-11-44-12-10-41/h3-4,13,15-21H,5-12,14H2,1-2H3
InChIKeyIGFFFKNOIZSNKI-UHFFFAOYSA-N
MW605.67 g/mol
LogP4.67
Rot. Bonds7

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

2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 58366401) has the molecular formula C32H34F3N7O2 and a molecular weight of 605.67 g/mol. Its IUPAC name is 2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone
PubChem CID58366401
Molecular FormulaC32H34F3N7O2
Molecular Weight605.67 g/mol
Exact Mass605.27
IUPAC Name2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone
SMILESCc1ccc(CC(=O)c2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncc(N3CCOCC3)c2)nn1
InChIInChI=1S/C32H34F3N7O2/c1-22-3-4-23(14-31(43)24-15-26(32(33,34)35)18-27(16-24)40-7-5-39(2)6-8-40)13-30(22)42-21-29(37-38-42)25-17-28(20-36-19-25)41-9-11-44-12-10-41/h3-4,13,15-21H,5-12,14H2,1-2H3
InChIKeyIGFFFKNOIZSNKI-UHFFFAOYSA-N
XLogP4.67
TPSA79.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.67
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[2-[1-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]pyridin-3-yl]-(2-fluorophenyl)methanone
CID 10218519
[2-[1-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]pyridin-3-yl]-phenylmethanone
CID 10239744
3-fluoro-N-[6-methyl-5-(4-pyridin-2-yltriazol-1-yl)-3-pyridinyl]-5-morpholin-4-ylbenzamide
CID 24936946
4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)pyridin-3-yl]triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
CID 25170190
N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-morpholin-4-ylpyridin-3-yl)triazol-1-yl]benzamide
CID 25171422
N-[4-[2-methoxyethyl(methyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide
CID 25172051
4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide
CID 25172259
3-fluoro-N-[4-methyl-3-(4-pyridin-3-yltriazol-1-yl)phenyl]-5-morpholin-4-ylbenzamide
CID 57678921
N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-morpholin-4-ylpyridin-3-yl)triazol-1-yl]benzamide
CID 58366310
4-methyl-3-[4-(5-morpholin-4-ylpyridin-3-yl)triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
CID 58366343
2-[4-Methyl-3-[4-[2-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone
CID 58366366
4-methyl-N-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide
CID 58366382

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone (CID 58366401) is 2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone is Cc1ccc(CC(=O)c2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncc(N3CCOCC3)c2)nn1.
What is the InChIKey of 2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone?
The InChIKey is IGFFFKNOIZSNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N7O2/c1-22-3-4-23(14-31(43)24-15-26(32(33,34)35)18-27(16-24)40-7-5-39(2)6-8-40)13-30(22)42-21-29(37-38-42)25-17-28(20-36-19-25)41-9-11-44-12-10-41/h3-4,13,15-21H,5-12,14H2,1-2H3.
What are the key properties of 2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone?
2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 605.67 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 58366401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).