methyl 4-[(2S,5R)-2-phenyl-3-[(4-phenylphenyl)methyl]-6-[4-(trifluoromethyl)phenyl]-3-azatricyclo[5.1.1.01,5]nonan-7-yl]benzoate

C42H36F3NO2 — CID 11949185

IUPACmethyl 4-[(2S,5R)-2-phenyl-3-[(4-phenylphenyl)methyl]-6-[4-(trifluoromethyl)phenyl]-3-azatricyclo[5.1.1.01,5]nonan-7-yl]benzoate
SMILESCOC(=O)c1ccc(C23CC4(C2)[C@H](CN(Cc2ccc(-c5ccccc5)cc2)[C@@H]4c2ccccc2)C3c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C42H36F3NO2/c1-48-39(47)33-18-20-34(21-19-33)40-26-41(27-40)36(37(40)31-16-22-35(23-17-31)42(43,44)45)25-46(38(41)32-10-6-3-7-11-32)24-28-12-14-30(15-13-28)29-8-4-2-5-9-29/h2-23,36-38H,24-27H2,1H3/t36-,37?,38-,40?,41?/m1/s1
InChIKeyNVXADGOQGPIPIO-FFKLWYQYSA-N
MW643.75 g/mol
LogP9.85
Rot. Bonds7

About methyl 4-[(2S,5R)-2-phenyl-3-[(4-phenylphenyl)methyl]-6-[4-(trifluoromethyl)phenyl]-3-azatricyclo[5.1.1.01,5]nonan-7-yl]benzoate

methyl 4-[(2S,5R)-2-phenyl-3-[(4-phenylphenyl)methyl]-6-[4-(trifluoromethyl)phenyl]-3-azatricyclo[5.1.1.01,5]nonan-7-yl]benzoate (PubChem CID 11949185) has the molecular formula C42H36F3NO2 and a molecular weight of 643.75 g/mol. Its IUPAC name is methyl 4-[(2S,5R)-2-phenyl-3-[(4-phenylphenyl)methyl]-6-[4-(trifluoromethyl)phenyl]-3-azatricyclo[5.1.1.01,5]nonan-7-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S,5R)-2-phenyl-3-[(4-phenylphenyl)methyl]-6-[4-(trifluoromethyl)phenyl]-3-azatricyclo[5.1.1.01,5]nonan-7-yl]benzoate
PubChem CID11949185
Molecular FormulaC42H36F3NO2
Molecular Weight643.75 g/mol
Exact Mass643.27
IUPAC Namemethyl 4-[(2S,5R)-2-phenyl-3-[(4-phenylphenyl)methyl]-6-[4-(trifluoromethyl)phenyl]-3-azatricyclo[5.1.1.01,5]nonan-7-yl]benzoate
SMILESCOC(=O)c1ccc(C23CC4(C2)[C@H](CN(Cc2ccc(-c5ccccc5)cc2)[C@@H]4c2ccccc2)C3c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C42H36F3NO2/c1-48-39(47)33-18-20-34(21-19-33)40-26-41(27-40)36(37(40)31-16-22-35(23-17-31)42(43,44)45)25-46(38(41)32-10-6-3-7-11-32)24-28-12-14-30(15-13-28)29-8-4-2-5-9-29/h2-23,36-38H,24-27H2,1H3/t36-,37?,38-,40?,41?/m1/s1
InChIKeyNVXADGOQGPIPIO-FFKLWYQYSA-N
XLogP9.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.75
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-[(2S,5R)-2-phenyl-3-[(4-phenylphenyl)methyl]-6-[4-(trifluoromethyl)phenyl]-3-azatricyclo[5.1.1.01,5]nonan-7-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S,5R)-2-phenyl-3-[(4-phenylphenyl)methyl]-6-[4-(trifluoromethyl)phenyl]-3-azatricyclo[5.1.1.01,5]nonan-7-yl]benzoate?
The IUPAC name of methyl 4-[(2S,5R)-2-phenyl-3-[(4-phenylphenyl)methyl]-6-[4-(trifluoromethyl)phenyl]-3-azatricyclo[5.1.1.01,5]nonan-7-yl]benzoate (CID 11949185) is methyl 4-[(2S,5R)-2-phenyl-3-[(4-phenylphenyl)methyl]-6-[4-(trifluoromethyl)phenyl]-3-azatricyclo[5.1.1.01,5]nonan-7-yl]benzoate.
What is the SMILES notation for methyl 4-[(2S,5R)-2-phenyl-3-[(4-phenylphenyl)methyl]-6-[4-(trifluoromethyl)phenyl]-3-azatricyclo[5.1.1.01,5]nonan-7-yl]benzoate?
The canonical SMILES for methyl 4-[(2S,5R)-2-phenyl-3-[(4-phenylphenyl)methyl]-6-[4-(trifluoromethyl)phenyl]-3-azatricyclo[5.1.1.01,5]nonan-7-yl]benzoate is COC(=O)c1ccc(C23CC4(C2)[C@H](CN(Cc2ccc(-c5ccccc5)cc2)[C@@H]4c2ccccc2)C3c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of methyl 4-[(2S,5R)-2-phenyl-3-[(4-phenylphenyl)methyl]-6-[4-(trifluoromethyl)phenyl]-3-azatricyclo[5.1.1.01,5]nonan-7-yl]benzoate?
The InChIKey is NVXADGOQGPIPIO-FFKLWYQYSA-N. The full InChI is InChI=1S/C42H36F3NO2/c1-48-39(47)33-18-20-34(21-19-33)40-26-41(27-40)36(37(40)31-16-22-35(23-17-31)42(43,44)45)25-46(38(41)32-10-6-3-7-11-32)24-28-12-14-30(15-13-28)29-8-4-2-5-9-29/h2-23,36-38H,24-27H2,1H3/t36-,37?,38-,40?,41?/m1/s1.
What are the key properties of methyl 4-[(2S,5R)-2-phenyl-3-[(4-phenylphenyl)methyl]-6-[4-(trifluoromethyl)phenyl]-3-azatricyclo[5.1.1.01,5]nonan-7-yl]benzoate?
methyl 4-[(2S,5R)-2-phenyl-3-[(4-phenylphenyl)methyl]-6-[4-(trifluoromethyl)phenyl]-3-azatricyclo[5.1.1.01,5]nonan-7-yl]benzoate has a molecular weight of 643.75 g/mol, XLogP of 9.85, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S,5R)-2-phenyl-3-[(4-phenylphenyl)methyl]-6-[4-(trifluoromethyl)phenyl]-3-azatricyclo[5.1.1.01,5]nonan-7-yl]benzoate is sourced from PubChem (CID 11949185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).