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

C25H23Cl2F3N2O4 — CID 25068490

IUPACmethyl (1R,5S)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccccc1Cl
InChIInChI=1S/C25H23Cl2F3N2O4/c1-35-23(33)22-16(14-6-8-18(26)17(12-14)25(28,29)30)13-15-7-9-20(22)32(15)24(34)31-10-11-36-21-5-3-2-4-19(21)27/h2-6,8,12,15,20H,7,9-11,13H2,1H3,(H,31,34)/t15-,20+/m0/s1
InChIKeyPCTDUNNMRCPDDA-MGPUTAFESA-N
MW543.37 g/mol
LogP5.96
Rot. Bonds6

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

methyl (1R,5S)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25068490) has the molecular formula C25H23Cl2F3N2O4 and a molecular weight of 543.37 g/mol. Its IUPAC name is methyl (1R,5S)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25068490
Molecular FormulaC25H23Cl2F3N2O4
Molecular Weight543.37 g/mol
Exact Mass542.10
IUPAC Namemethyl (1R,5S)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccccc1Cl
InChIInChI=1S/C25H23Cl2F3N2O4/c1-35-23(33)22-16(14-6-8-18(26)17(12-14)25(28,29)30)13-15-7-9-20(22)32(15)24(34)31-10-11-36-21-5-3-2-4-19(21)27/h2-6,8,12,15,20H,7,9-11,13H2,1H3,(H,31,34)/t15-,20+/m0/s1
InChIKeyPCTDUNNMRCPDDA-MGPUTAFESA-N
XLogP5.96
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.37
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl (1R,5S)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]-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)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25068490) is methyl (1R,5S)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccccc1Cl.
What is the InChIKey of methyl (1R,5S)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is PCTDUNNMRCPDDA-MGPUTAFESA-N. The full InChI is InChI=1S/C25H23Cl2F3N2O4/c1-35-23(33)22-16(14-6-8-18(26)17(12-14)25(28,29)30)13-15-7-9-20(22)32(15)24(34)31-10-11-36-21-5-3-2-4-19(21)27/h2-6,8,12,15,20H,7,9-11,13H2,1H3,(H,31,34)/t15-,20+/m0/s1.
What are the key properties of methyl (1R,5S)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 543.37 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25068490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).