N-[[4-methoxy-3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid

C29H30F3N3O6 — CID 11273130

IUPACN-[[4-methoxy-3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CNC(=O)c2ccc3c(c2)OCO3)cc1-c1cccc(CN2CCNCC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H29N3O4.C2HF3O2/c1-32-24-7-5-19(16-29-27(31)22-6-8-25-26(15-22)34-18-33-25)14-23(24)21-4-2-3-20(13-21)17-30-11-9-28-10-12-30;3-2(4,5)1(6)7/h2-8,13-15,28H,9-12,16-18H2,1H3,(H,29,31);(H,6,7)
InChIKeyLRWXXODKGYHYNZ-UHFFFAOYSA-N
MW573.57 g/mol
LogP4.06
Rot. Bonds7

About N-[[4-methoxy-3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid

N-[[4-methoxy-3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 11273130) has the molecular formula C29H30F3N3O6 and a molecular weight of 573.57 g/mol. Its IUPAC name is N-[[4-methoxy-3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[4-methoxy-3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID11273130
Molecular FormulaC29H30F3N3O6
Molecular Weight573.57 g/mol
Exact Mass573.21
IUPAC NameN-[[4-methoxy-3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CNC(=O)c2ccc3c(c2)OCO3)cc1-c1cccc(CN2CCNCC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H29N3O4.C2HF3O2/c1-32-24-7-5-19(16-29-27(31)22-6-8-25-26(15-22)34-18-33-25)14-23(24)21-4-2-3-20(13-21)17-30-11-9-28-10-12-30;3-2(4,5)1(6)7/h2-8,13-15,28H,9-12,16-18H2,1H3,(H,29,31);(H,6,7)
InChIKeyLRWXXODKGYHYNZ-UHFFFAOYSA-N
XLogP4.06
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.57
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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-[[3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 11341939
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-[[3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 11341940
3-ethoxy-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 11341752
4-methoxy-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide
CID 44573499
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxybenzamide
CID 670515
2-[3-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylcarbamoyl]phenyl]acetic acid
CID 68892701
[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-[[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

Frequently Asked Questions

What is the IUPAC name of N-[[4-methoxy-3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[4-methoxy-3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 11273130) is N-[[4-methoxy-3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[4-methoxy-3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[4-methoxy-3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid is COc1ccc(CNC(=O)c2ccc3c(c2)OCO3)cc1-c1cccc(CN2CCNCC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[4-methoxy-3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is LRWXXODKGYHYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4.C2HF3O2/c1-32-24-7-5-19(16-29-27(31)22-6-8-25-26(15-22)34-18-33-25)14-23(24)21-4-2-3-20(13-21)17-30-11-9-28-10-12-30;3-2(4,5)1(6)7/h2-8,13-15,28H,9-12,16-18H2,1H3,(H,29,31);(H,6,7).
What are the key properties of N-[[4-methoxy-3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid?
N-[[4-methoxy-3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 573.57 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methoxy-3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11273130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).