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

C31H34F3N7O3 — CID 58563312

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[5-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanone
SMILESCOCCCN1CCN(c2cncc(-c3cn(-c4cc(CC(=O)c5ccc(OC)c(C(F)(F)F)c5)cnc4C)nn3)c2)CC1
InChIInChI=1S/C31H34F3N7O3/c1-21-28(13-22(17-36-21)14-29(42)23-5-6-30(44-3)26(16-23)31(32,33)34)41-20-27(37-38-41)24-15-25(19-35-18-24)40-10-8-39(9-11-40)7-4-12-43-2/h5-6,13,15-20H,4,7-12,14H2,1-3H3
InChIKeyBUNVDKZATGKHGS-UHFFFAOYSA-N
MW609.65 g/mol
LogP4.64
Rot. Bonds11

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

2-[5-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 58563312) has the molecular formula C31H34F3N7O3 and a molecular weight of 609.65 g/mol. Its IUPAC name is 2-[5-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[5-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanone
PubChem CID58563312
Molecular FormulaC31H34F3N7O3
Molecular Weight609.65 g/mol
Exact Mass609.27
IUPAC Name2-[5-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanone
SMILESCOCCCN1CCN(c2cncc(-c3cn(-c4cc(CC(=O)c5ccc(OC)c(C(F)(F)F)c5)cnc4C)nn3)c2)CC1
InChIInChI=1S/C31H34F3N7O3/c1-21-28(13-22(17-36-21)14-29(42)23-5-6-30(44-3)26(16-23)31(32,33)34)41-20-27(37-38-41)24-15-25(19-35-18-24)40-10-8-39(9-11-40)7-4-12-43-2/h5-6,13,15-20H,4,7-12,14H2,1-3H3
InChIKeyBUNVDKZATGKHGS-UHFFFAOYSA-N
XLogP4.64
TPSA98.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.65
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-[5-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanone (CID 58563312) is 2-[5-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-[5-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-[5-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanone is COCCCN1CCN(c2cncc(-c3cn(-c4cc(CC(=O)c5ccc(OC)c(C(F)(F)F)c5)cnc4C)nn3)c2)CC1.
What is the InChIKey of 2-[5-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is BUNVDKZATGKHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N7O3/c1-21-28(13-22(17-36-21)14-29(42)23-5-6-30(44-3)26(16-23)31(32,33)34)41-20-27(37-38-41)24-15-25(19-35-18-24)40-10-8-39(9-11-40)7-4-12-43-2/h5-6,13,15-20H,4,7-12,14H2,1-3H3.
What are the key properties of 2-[5-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanone?
2-[5-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 609.65 g/mol, XLogP of 4.64, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 58563312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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