methyl 3-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]phenyl]methylcarbamoyl]benzoate;bis(2,2,2-trifluoroacetic acid)

C32H31F6N3O7 — CID 87614434

IUPACmethyl 3-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]phenyl]methylcarbamoyl]benzoate;bis(2,2,2-trifluoroacetic acid)
SMILESCOC(=O)c1cccc(C(=O)NCc2cccc(-c3cccc(CN4C[C@@H]5C[C@H]4CN5)c3)c2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C28H29N3O3.2C2HF3O2/c1-34-28(33)24-10-4-9-23(13-24)27(32)30-15-19-5-2-7-21(11-19)22-8-3-6-20(12-22)17-31-18-25-14-26(31)16-29-25;2*3-2(4,5)1(6)7/h2-13,25-26,29H,14-18H2,1H3,(H,30,32);2*(H,6,7)/t25-,26-;;/m0../s1
InChIKeyBBPAQCKSWCVLGY-HWTGJJCHSA-N
MW683.60 g/mol
LogP4.88
Rot. Bonds7

About methyl 3-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]phenyl]methylcarbamoyl]benzoate;bis(2,2,2-trifluoroacetic acid)

methyl 3-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]phenyl]methylcarbamoyl]benzoate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87614434) has the molecular formula C32H31F6N3O7 and a molecular weight of 683.60 g/mol. Its IUPAC name is methyl 3-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]phenyl]methylcarbamoyl]benzoate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Namemethyl 3-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]phenyl]methylcarbamoyl]benzoate;bis(2,2,2-trifluoroacetic acid)
PubChem CID87614434
Molecular FormulaC32H31F6N3O7
Molecular Weight683.60 g/mol
Exact Mass683.21
IUPAC Namemethyl 3-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]phenyl]methylcarbamoyl]benzoate;bis(2,2,2-trifluoroacetic acid)
SMILESCOC(=O)c1cccc(C(=O)NCc2cccc(-c3cccc(CN4C[C@@H]5C[C@H]4CN5)c3)c2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C28H29N3O3.2C2HF3O2/c1-34-28(33)24-10-4-9-23(13-24)27(32)30-15-19-5-2-7-21(11-19)22-8-3-6-20(12-22)17-31-18-25-14-26(31)16-29-25;2*3-2(4,5)1(6)7/h2-13,25-26,29H,14-18H2,1H3,(H,30,32);2*(H,6,7)/t25-,26-;;/m0../s1
InChIKeyBBPAQCKSWCVLGY-HWTGJJCHSA-N
XLogP4.88
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.60
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]phenyl]methylcarbamoyl]benzoate;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

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
(1S,4S)-2-[(3-methoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)
CID 76853699
(1S,4S)-2-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)
CID 76853698
bis(2,2,2-trifluoroacetic acid);(1S,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 76853708
3-ethoxy-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 11341752
N-[[3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 11341939
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-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methylcarbamoyl]phenyl]methyl-trimethylazanium;bis(2,2,2-trifluoroacetic acid)
CID 11513235
methyl 3-[(1-benzylpiperidin-2-yl)methylcarbamoyl]benzoate
CID 60595175
N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 87621176
3-[(dibenzylamino)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid)
CID 11643783
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]phenyl]methylcarbamoyl]benzoate;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of methyl 3-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]phenyl]methylcarbamoyl]benzoate;bis(2,2,2-trifluoroacetic acid) (CID 87614434) is methyl 3-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]phenyl]methylcarbamoyl]benzoate;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for methyl 3-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]phenyl]methylcarbamoyl]benzoate;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for methyl 3-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]phenyl]methylcarbamoyl]benzoate;bis(2,2,2-trifluoroacetic acid) is COC(=O)c1cccc(C(=O)NCc2cccc(-c3cccc(CN4C[C@@H]5C[C@H]4CN5)c3)c2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 3-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]phenyl]methylcarbamoyl]benzoate;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BBPAQCKSWCVLGY-HWTGJJCHSA-N. The full InChI is InChI=1S/C28H29N3O3.2C2HF3O2/c1-34-28(33)24-10-4-9-23(13-24)27(32)30-15-19-5-2-7-21(11-19)22-8-3-6-20(12-22)17-31-18-25-14-26(31)16-29-25;2*3-2(4,5)1(6)7/h2-13,25-26,29H,14-18H2,1H3,(H,30,32);2*(H,6,7)/t25-,26-;;/m0../s1.
What are the key properties of methyl 3-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]phenyl]methylcarbamoyl]benzoate;bis(2,2,2-trifluoroacetic acid)?
methyl 3-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]phenyl]methylcarbamoyl]benzoate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 683.60 g/mol, XLogP of 4.88, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]phenyl]methylcarbamoyl]benzoate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87614434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).