1-[2-(3,4-dimethoxyphenyl)ethyl]-5,6-dimethoxy-3-[2-[4-(trifluoromethyl)piperazin-1-yl]ethyl]indazole

C26H33F3N4O4 — CID 174304797

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-5,6-dimethoxy-3-[2-[4-(trifluoromethyl)piperazin-1-yl]ethyl]indazole
SMILESCOc1ccc(CCn2nc(CCN3CCN(C(F)(F)F)CC3)c3cc(OC)c(OC)cc32)cc1OC
InChIInChI=1S/C26H33F3N4O4/c1-34-22-6-5-18(15-23(22)35-2)7-10-33-21-17-25(37-4)24(36-3)16-19(21)20(30-33)8-9-31-11-13-32(14-12-31)26(27,28)29/h5-6,15-17H,7-14H2,1-4H3
InChIKeyLZFPCTSYGWOWLV-UHFFFAOYSA-N
MW522.57 g/mol
LogP3.99
Rot. Bonds10

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-5,6-dimethoxy-3-[2-[4-(trifluoromethyl)piperazin-1-yl]ethyl]indazole

1-[2-(3,4-dimethoxyphenyl)ethyl]-5,6-dimethoxy-3-[2-[4-(trifluoromethyl)piperazin-1-yl]ethyl]indazole (PubChem CID 174304797) has the molecular formula C26H33F3N4O4 and a molecular weight of 522.57 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-5,6-dimethoxy-3-[2-[4-(trifluoromethyl)piperazin-1-yl]ethyl]indazole.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-5,6-dimethoxy-3-[2-[4-(trifluoromethyl)piperazin-1-yl]ethyl]indazole
PubChem CID174304797
Molecular FormulaC26H33F3N4O4
Molecular Weight522.57 g/mol
Exact Mass522.25
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-5,6-dimethoxy-3-[2-[4-(trifluoromethyl)piperazin-1-yl]ethyl]indazole
SMILESCOc1ccc(CCn2nc(CCN3CCN(C(F)(F)F)CC3)c3cc(OC)c(OC)cc32)cc1OC
InChIInChI=1S/C26H33F3N4O4/c1-34-22-6-5-18(15-23(22)35-2)7-10-33-21-17-25(37-4)24(36-3)16-19(21)20(30-33)8-9-31-11-13-32(14-12-31)26(27,28)29/h5-6,15-17H,7-14H2,1-4H3
InChIKeyLZFPCTSYGWOWLV-UHFFFAOYSA-N
XLogP3.99
TPSA61.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.57
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5,6-dimethoxy-3-[2-[4-(trifluoromethyl)piperazin-1-yl]ethyl]indazole?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5,6-dimethoxy-3-[2-[4-(trifluoromethyl)piperazin-1-yl]ethyl]indazole (CID 174304797) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-5,6-dimethoxy-3-[2-[4-(trifluoromethyl)piperazin-1-yl]ethyl]indazole.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-5,6-dimethoxy-3-[2-[4-(trifluoromethyl)piperazin-1-yl]ethyl]indazole?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-5,6-dimethoxy-3-[2-[4-(trifluoromethyl)piperazin-1-yl]ethyl]indazole is COc1ccc(CCn2nc(CCN3CCN(C(F)(F)F)CC3)c3cc(OC)c(OC)cc32)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5,6-dimethoxy-3-[2-[4-(trifluoromethyl)piperazin-1-yl]ethyl]indazole?
The InChIKey is LZFPCTSYGWOWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N4O4/c1-34-22-6-5-18(15-23(22)35-2)7-10-33-21-17-25(37-4)24(36-3)16-19(21)20(30-33)8-9-31-11-13-32(14-12-31)26(27,28)29/h5-6,15-17H,7-14H2,1-4H3.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5,6-dimethoxy-3-[2-[4-(trifluoromethyl)piperazin-1-yl]ethyl]indazole?
1-[2-(3,4-dimethoxyphenyl)ethyl]-5,6-dimethoxy-3-[2-[4-(trifluoromethyl)piperazin-1-yl]ethyl]indazole has a molecular weight of 522.57 g/mol, XLogP of 3.99, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-5,6-dimethoxy-3-[2-[4-(trifluoromethyl)piperazin-1-yl]ethyl]indazole is sourced from PubChem (CID 174304797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).