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

C24H21F5N2O3 — CID 25067584

IUPACmethyl (1R,5S)-3-(2,4-difluorophenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H21F5N2O3/c1-34-22(32)21-18(17-8-6-15(25)10-19(17)26)11-16-7-9-20(21)31(16)23(33)30-12-13-2-4-14(5-3-13)24(27,28)29/h2-6,8,10,16,20H,7,9,11-12H2,1H3,(H,30,33)/t16-,20+/m0/s1
InChIKeyCOCGIAKWUZEYID-OXJNMPFZSA-N
MW480.43 g/mol
LogP5.06
Rot. Bonds4

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

methyl (1R,5S)-3-(2,4-difluorophenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25067584) has the molecular formula C24H21F5N2O3 and a molecular weight of 480.43 g/mol. Its IUPAC name is methyl (1R,5S)-3-(2,4-difluorophenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-(2,4-difluorophenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25067584
Molecular FormulaC24H21F5N2O3
Molecular Weight480.43 g/mol
Exact Mass480.15
IUPAC Namemethyl (1R,5S)-3-(2,4-difluorophenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H21F5N2O3/c1-34-22(32)21-18(17-8-6-15(25)10-19(17)26)11-16-7-9-20(21)31(16)23(33)30-12-13-2-4-14(5-3-13)24(27,28)29/h2-6,8,10,16,20H,7,9,11-12H2,1H3,(H,30,33)/t16-,20+/m0/s1
InChIKeyCOCGIAKWUZEYID-OXJNMPFZSA-N
XLogP5.06
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.43
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

Cyclohexyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2854540
methyl (1R,5S)-3-(3-fluoro-4-phenylphenyl)-8-(naphthalen-1-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 44143874
Cyclohexylmethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2855431
methyl (6S)-3-benzyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 6936297
cyclohexylmethyl 6-ethyl-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 57327888
Benzyl 6-methyl-2-oxo-4-(4-(trifluoromethyl)phenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2918332
methyl (6S)-3-ethyl-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 694306
4-[5-Methoxycarbonyl-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidin-3-yl]butanoic acid
CID 5461569
cyclopentyl (4S)-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 16007288
methyl (6S)-3-benzyl-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 16745669
methyl (6S)-3-benzyl-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 16759680
methyl (1R,5S)-3-phenyl-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747322

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-(2,4-difluorophenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-(2,4-difluorophenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25067584) is methyl (1R,5S)-3-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-(2,4-difluorophenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl (1R,5S)-3-(2,4-difluorophenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is COCGIAKWUZEYID-OXJNMPFZSA-N. The full InChI is InChI=1S/C24H21F5N2O3/c1-34-22(32)21-18(17-8-6-15(25)10-19(17)26)11-16-7-9-20(21)31(16)23(33)30-12-13-2-4-14(5-3-13)24(27,28)29/h2-6,8,10,16,20H,7,9,11-12H2,1H3,(H,30,33)/t16-,20+/m0/s1.
What are the key properties of methyl (1R,5S)-3-(2,4-difluorophenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-(2,4-difluorophenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 480.43 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-3-(2,4-difluorophenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25067584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).