methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

C31H28F4N2O4 — CID 25067970

IUPACmethyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H28F4N2O4/c1-40-29(38)28-25(24-13-11-22(32)15-27(24)41-18-20-5-3-2-4-6-20)16-23-12-14-26(28)37(23)30(39)36-17-19-7-9-21(10-8-19)31(33,34)35/h2-11,13,15,23,26H,12,14,16-18H2,1H3,(H,36,39)/t23-,26+/m0/s1
InChIKeyXFNSTTZHBRJUAC-JYFHCDHNSA-N
MW568.57 g/mol
LogP6.50
Rot. Bonds7

About methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25067970) has the molecular formula C31H28F4N2O4 and a molecular weight of 568.57 g/mol. Its IUPAC name is methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25067970
Molecular FormulaC31H28F4N2O4
Molecular Weight568.57 g/mol
Exact Mass568.20
IUPAC Namemethyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H28F4N2O4/c1-40-29(38)28-25(24-13-11-22(32)15-27(24)41-18-20-5-3-2-4-6-20)16-23-12-14-26(28)37(23)30(39)36-17-19-7-9-21(10-8-19)31(33,34)35/h2-11,13,15,23,26H,12,14,16-18H2,1H3,(H,36,39)/t23-,26+/m0/s1
InChIKeyXFNSTTZHBRJUAC-JYFHCDHNSA-N
XLogP6.50
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.57
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25067970) is methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is XFNSTTZHBRJUAC-JYFHCDHNSA-N. The full InChI is InChI=1S/C31H28F4N2O4/c1-40-29(38)28-25(24-13-11-22(32)15-27(24)41-18-20-5-3-2-4-6-20)16-23-12-14-26(28)37(23)30(39)36-17-19-7-9-21(10-8-19)31(33,34)35/h2-11,13,15,23,26H,12,14,16-18H2,1H3,(H,36,39)/t23-,26+/m0/s1.
What are the key properties of methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 568.57 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25067970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).