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

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

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Related Compounds

N-(2-(4-Ethylpiperazin-1-yl)-4-methylquinolin-6-yl)-3,4-dimethoxybenzamide
CID 9550693
4-(1,3-Benzodioxol-5-ylmethylamino)quinazoline-8-carboxamide
CID 66763618
3,4-dimethoxy-N-(4-methyl-2-piperidin-1-ylquinolin-6-yl)benzamide
CID 12005317
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-(phenylamino)quinoline-4-carboxamide
CID 4147575
[4-(4-Amino-6,7-dimethoxyquinolin-2-yl)piperazin-1-yl](phenyl)methanone
CID 14069001
2-(1,3-benzodioxol-5-yl)-N-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)quinoline-4-carboxamide
CID 1222713
N-[(2-methyl-4-quinolinyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 1504333
2-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide
CID 2930838
N-(2-((3-Cyano-8-methylquinolin-2-yl)amino)ethyl)-3,4-dimethoxybenzamide
CID 3217019
N-(2-((3-Cyano-6-methylquinolin-2-yl)amino)ethyl)-3,4-dimethoxybenzamide
CID 3217032
4-[(Benzo[1,3]dioxol-5-ylmethyl)-amino]-quinazoline-6-carboxylic acid amide
CID 9973407
7-[4-(3,4-Dimethoxybenzoyl)piperazin-1-yl]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
CID 13987624

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).