N-[[3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid

C29H30F3N3O5 — CID 11341939

IUPACN-[[3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC1CN(Cc2cccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)c2)CCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H29N3O3.C2HF3O2/c1-19-16-30(11-10-28-19)17-21-5-3-7-23(13-21)22-6-2-4-20(12-22)15-29-27(31)24-8-9-25-26(14-24)33-18-32-25;3-2(4,5)1(6)7/h2-9,12-14,19,28H,10-11,15-18H2,1H3,(H,29,31);(H,6,7)
InChIKeyVMVNJABBHRGRLO-UHFFFAOYSA-N
MW557.57 g/mol
LogP4.44
Rot. Bonds6

About N-[[3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid

N-[[3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 11341939) has the molecular formula C29H30F3N3O5 and a molecular weight of 557.57 g/mol. Its IUPAC name is N-[[3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID11341939
Molecular FormulaC29H30F3N3O5
Molecular Weight557.57 g/mol
Exact Mass557.21
IUPAC NameN-[[3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC1CN(Cc2cccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)c2)CCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H29N3O3.C2HF3O2/c1-19-16-30(11-10-28-19)17-21-5-3-7-23(13-21)22-6-2-4-20(12-22)15-29-27(31)24-8-9-25-26(14-24)33-18-32-25;3-2(4,5)1(6)7/h2-9,12-14,19,28H,10-11,15-18H2,1H3,(H,29,31);(H,6,7)
InChIKeyVMVNJABBHRGRLO-UHFFFAOYSA-N
XLogP4.44
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.57
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 11341940
N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 87621176
N-[[3-[3-(1,4-diazepan-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 87621620
N-[[4-methoxy-3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 11273130
[3-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methylcarbamoyl]phenyl]methyl-trimethylazanium;bis(2,2,2-trifluoroacetic acid)
CID 11513235
N-[[3-[3-[(1-methylpiperazin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 11296841
N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]benzamide;pentakis(2,2,2-trifluoroacetic acid)
CID 11700949
3-ethoxy-N-[[4-fluoro-3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 87622184
3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid)
CID 11564270
N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)methyl]benzamide;tris(2,2,2-trifluoroacetic acid)
CID 11513515
2-[1-[[3-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methylcarbamoyl]phenyl]methyl]piperidin-4-yl]ethyl-trimethylazanium;2,2,2-trifluoroacetic acid;iodide
CID 68970245
3-(3-aza-6-azoniaspiro[5.5]undecan-3-ylmethyl)-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
CID 87640257

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 11341939) is N-[[3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid is CC1CN(Cc2cccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)c2)CCN1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is VMVNJABBHRGRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3.C2HF3O2/c1-19-16-30(11-10-28-19)17-21-5-3-7-23(13-21)22-6-2-4-20(12-22)15-29-27(31)24-8-9-25-26(14-24)33-18-32-25;3-2(4,5)1(6)7/h2-9,12-14,19,28H,10-11,15-18H2,1H3,(H,29,31);(H,6,7).
What are the key properties of N-[[3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid?
N-[[3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 557.57 g/mol, XLogP of 4.44, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11341939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).