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

C31H31F6N3O7 — CID 87621620

IUPACN-[[3-[3-(1,4-diazepan-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NCc1cccc(-c2cccc(CN3CCCNCC3)c2)c1)c1ccc2c(c1)OCO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C27H29N3O3.2C2HF3O2/c31-27(24-8-9-25-26(16-24)33-19-32-25)29-17-20-4-1-6-22(14-20)23-7-2-5-21(15-23)18-30-12-3-10-28-11-13-30;2*3-2(4,5)1(6)7/h1-2,4-9,14-16,28H,3,10-13,17-19H2,(H,29,31);2*(H,6,7)
InChIKeyLKFOBHJPJLQBEN-UHFFFAOYSA-N
MW671.59 g/mol
LogP5.07
Rot. Bonds6

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

N-[[3-[3-(1,4-diazepan-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87621620) has the molecular formula C31H31F6N3O7 and a molecular weight of 671.59 g/mol. Its IUPAC name is N-[[3-[3-(1,4-diazepan-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[[3-[3-(1,4-diazepan-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID87621620
Molecular FormulaC31H31F6N3O7
Molecular Weight671.59 g/mol
Exact Mass671.21
IUPAC NameN-[[3-[3-(1,4-diazepan-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NCc1cccc(-c2cccc(CN3CCCNCC3)c2)c1)c1ccc2c(c1)OCO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C27H29N3O3.2C2HF3O2/c31-27(24-8-9-25-26(16-24)33-19-32-25)29-17-20-4-1-6-22(14-20)23-7-2-5-21(15-23)18-30-12-3-10-28-11-13-30;2*3-2(4,5)1(6)7/h1-2,4-9,14-16,28H,3,10-13,17-19H2,(H,29,31);2*(H,6,7)
InChIKeyLKFOBHJPJLQBEN-UHFFFAOYSA-N
XLogP5.07
TPSA137.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.59
LogP ≤ 55.07
H-Bond Donors ≤ 54
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-[[4-methoxy-3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 11273130
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
2-[3-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylcarbamoyl]phenyl]acetic acid
CID 68892701
4-methoxy-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide
CID 44573499
3-cyano-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide
CID 11249473
N-[2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 47093414
N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 9036253
N-[(3-bromophenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 60739897

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-(1,4-diazepan-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[[3-[3-(1,4-diazepan-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 87621620) is N-[[3-[3-(1,4-diazepan-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[[3-[3-(1,4-diazepan-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[[3-[3-(1,4-diazepan-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) is O=C(NCc1cccc(-c2cccc(CN3CCCNCC3)c2)c1)c1ccc2c(c1)OCO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[3-[3-(1,4-diazepan-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LKFOBHJPJLQBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3.2C2HF3O2/c31-27(24-8-9-25-26(16-24)33-19-32-25)29-17-20-4-1-6-22(14-20)23-7-2-5-21(15-23)18-30-12-3-10-28-11-13-30;2*3-2(4,5)1(6)7/h1-2,4-9,14-16,28H,3,10-13,17-19H2,(H,29,31);2*(H,6,7).
What are the key properties of N-[[3-[3-(1,4-diazepan-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?
N-[[3-[3-(1,4-diazepan-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 671.59 g/mol, XLogP of 5.07, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-(1,4-diazepan-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87621620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).