1-[(3,4-dimethoxyphenyl)methyl]-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-[1,3]dioxolo[4,5-f]indazole

C31H33F3N4O4 — CID 18184106

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-[1,3]dioxolo[4,5-f]indazole
SMILESCOc1ccc(Cn2nc(CC(C)N3CCN(c4cccc(C(F)(F)F)c4)CC3)c3cc4c(cc32)OCO4)cc1OC
InChIInChI=1S/C31H33F3N4O4/c1-20(36-9-11-37(12-10-36)23-6-4-5-22(15-23)31(32,33)34)13-25-24-16-29-30(42-19-41-29)17-26(24)38(35-25)18-21-7-8-27(39-2)28(14-21)40-3/h4-8,14-17,20H,9-13,18-19H2,1-3H3
InChIKeyUYFDUZIMEFZLLO-UHFFFAOYSA-N
MW582.62 g/mol
LogP5.60
Rot. Bonds8

About 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-[1,3]dioxolo[4,5-f]indazole

1-[(3,4-dimethoxyphenyl)methyl]-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-[1,3]dioxolo[4,5-f]indazole (PubChem CID 18184106) has the molecular formula C31H33F3N4O4 and a molecular weight of 582.62 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-[1,3]dioxolo[4,5-f]indazole.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-[1,3]dioxolo[4,5-f]indazole
PubChem CID18184106
Molecular FormulaC31H33F3N4O4
Molecular Weight582.62 g/mol
Exact Mass582.25
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-[1,3]dioxolo[4,5-f]indazole
SMILESCOc1ccc(Cn2nc(CC(C)N3CCN(c4cccc(C(F)(F)F)c4)CC3)c3cc4c(cc32)OCO4)cc1OC
InChIInChI=1S/C31H33F3N4O4/c1-20(36-9-11-37(12-10-36)23-6-4-5-22(15-23)31(32,33)34)13-25-24-16-29-30(42-19-41-29)17-26(24)38(35-25)18-21-7-8-27(39-2)28(14-21)40-3/h4-8,14-17,20H,9-13,18-19H2,1-3H3
InChIKeyUYFDUZIMEFZLLO-UHFFFAOYSA-N
XLogP5.60
TPSA61.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.62
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-[1,3]dioxolo[4,5-f]indazole?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-[1,3]dioxolo[4,5-f]indazole (CID 18184106) is 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-[1,3]dioxolo[4,5-f]indazole.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-[1,3]dioxolo[4,5-f]indazole?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-[1,3]dioxolo[4,5-f]indazole is COc1ccc(Cn2nc(CC(C)N3CCN(c4cccc(C(F)(F)F)c4)CC3)c3cc4c(cc32)OCO4)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-[1,3]dioxolo[4,5-f]indazole?
The InChIKey is UYFDUZIMEFZLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N4O4/c1-20(36-9-11-37(12-10-36)23-6-4-5-22(15-23)31(32,33)34)13-25-24-16-29-30(42-19-41-29)17-26(24)38(35-25)18-21-7-8-27(39-2)28(14-21)40-3/h4-8,14-17,20H,9-13,18-19H2,1-3H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-[1,3]dioxolo[4,5-f]indazole?
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-[1,3]dioxolo[4,5-f]indazole has a molecular weight of 582.62 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-[1,3]dioxolo[4,5-f]indazole is sourced from PubChem (CID 18184106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).