2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide

C30H27F3N4O3 — CID 117094660

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1cc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2ccccc12
InChIInChI=1S/C30H27F3N4O3/c31-30(32,33)22-5-3-4-20(14-22)17-34-29(38)24-16-28(35-25-7-2-1-6-23(24)25)37-12-10-36(11-13-37)18-21-8-9-26-27(15-21)40-19-39-26/h1-9,14-16H,10-13,17-19H2,(H,34,38)
InChIKeyHETHUKJSGLHZBG-UHFFFAOYSA-N
MW548.57 g/mol
LogP5.23
Rot. Bonds6

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide (PubChem CID 117094660) has the molecular formula C30H27F3N4O3 and a molecular weight of 548.57 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide
PubChem CID117094660
Molecular FormulaC30H27F3N4O3
Molecular Weight548.57 g/mol
Exact Mass548.20
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1cc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2ccccc12
InChIInChI=1S/C30H27F3N4O3/c31-30(32,33)22-5-3-4-20(14-22)17-34-29(38)24-16-28(35-25-7-2-1-6-23(24)25)37-12-10-36(11-13-37)18-21-8-9-26-27(15-21)40-19-39-26/h1-9,14-16H,10-13,17-19H2,(H,34,38)
InChIKeyHETHUKJSGLHZBG-UHFFFAOYSA-N
XLogP5.23
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.57
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide (CID 117094660) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide is O=C(NCc1cccc(C(F)(F)F)c1)c1cc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2ccccc12.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide?
The InChIKey is HETHUKJSGLHZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N4O3/c31-30(32,33)22-5-3-4-20(14-22)17-34-29(38)24-16-28(35-25-7-2-1-6-23(24)25)37-12-10-36(11-13-37)18-21-8-9-26-27(15-21)40-19-39-26/h1-9,14-16H,10-13,17-19H2,(H,34,38).
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide has a molecular weight of 548.57 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide is sourced from PubChem (CID 117094660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).