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

C26H25F3N2O4 — CID 25067693

IUPACmethyl (1R,5S)-3-(4-acetylphenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H25F3N2O4/c1-15(32)17-5-7-18(8-6-17)21-13-20-11-12-22(23(21)24(33)35-2)31(20)25(34)30-14-16-3-9-19(10-4-16)26(27,28)29/h3-10,20,22H,11-14H2,1-2H3,(H,30,34)/t20-,22+/m0/s1
InChIKeyNDOSKDOWCLCLBF-RBBKRZOGSA-N
MW486.49 g/mol
LogP4.98
Rot. Bonds5

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

methyl (1R,5S)-3-(4-acetylphenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25067693) has the molecular formula C26H25F3N2O4 and a molecular weight of 486.49 g/mol. Its IUPAC name is methyl (1R,5S)-3-(4-acetylphenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-(4-acetylphenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25067693
Molecular FormulaC26H25F3N2O4
Molecular Weight486.49 g/mol
Exact Mass486.18
IUPAC Namemethyl (1R,5S)-3-(4-acetylphenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H25F3N2O4/c1-15(32)17-5-7-18(8-6-17)21-13-20-11-12-22(23(21)24(33)35-2)31(20)25(34)30-14-16-3-9-19(10-4-16)26(27,28)29/h3-10,20,22H,11-14H2,1-2H3,(H,30,34)/t20-,22+/m0/s1
InChIKeyNDOSKDOWCLCLBF-RBBKRZOGSA-N
XLogP4.98
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.49
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-(4-acetylphenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-(4-acetylphenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25067693) is methyl (1R,5S)-3-(4-acetylphenyl)-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-acetylphenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-(4-acetylphenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl (1R,5S)-3-(4-acetylphenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is NDOSKDOWCLCLBF-RBBKRZOGSA-N. The full InChI is InChI=1S/C26H25F3N2O4/c1-15(32)17-5-7-18(8-6-17)21-13-20-11-12-22(23(21)24(33)35-2)31(20)25(34)30-14-16-3-9-19(10-4-16)26(27,28)29/h3-10,20,22H,11-14H2,1-2H3,(H,30,34)/t20-,22+/m0/s1.
What are the key properties of methyl (1R,5S)-3-(4-acetylphenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-(4-acetylphenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 486.49 g/mol, XLogP of 4.98, 5 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-acetylphenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25067693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).