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

C20H22ClF3N2O3 — CID 25068378

IUPACmethyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1ccc(Cl)c(C(F)(F)F)c1)C2
InChIInChI=1S/C20H22ClF3N2O3/c1-3-8-25-19(28)26-12-5-7-16(26)17(18(27)29-2)13(10-12)11-4-6-15(21)14(9-11)20(22,23)24/h4,6,9,12,16H,3,5,7-8,10H2,1-2H3,(H,25,28)/t12-,16+/m0/s1
InChIKeyMEJQPIKWANQEJE-BLLLJJGKSA-N
MW430.85 g/mol
LogP4.64
Rot. Bonds4

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

methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25068378) has the molecular formula C20H22ClF3N2O3 and a molecular weight of 430.85 g/mol. Its IUPAC name is methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25068378
Molecular FormulaC20H22ClF3N2O3
Molecular Weight430.85 g/mol
Exact Mass430.13
IUPAC Namemethyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1ccc(Cl)c(C(F)(F)F)c1)C2
InChIInChI=1S/C20H22ClF3N2O3/c1-3-8-25-19(28)26-12-5-7-16(26)17(18(27)29-2)13(10-12)11-4-6-15(21)14(9-11)20(22,23)24/h4,6,9,12,16H,3,5,7-8,10H2,1-2H3,(H,25,28)/t12-,16+/m0/s1
InChIKeyMEJQPIKWANQEJE-BLLLJJGKSA-N
XLogP4.64
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.85
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25068378) is methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is CCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1ccc(Cl)c(C(F)(F)F)c1)C2.
What is the InChIKey of methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is MEJQPIKWANQEJE-BLLLJJGKSA-N. The full InChI is InChI=1S/C20H22ClF3N2O3/c1-3-8-25-19(28)26-12-5-7-16(26)17(18(27)29-2)13(10-12)11-4-6-15(21)14(9-11)20(22,23)24/h4,6,9,12,16H,3,5,7-8,10H2,1-2H3,(H,25,28)/t12-,16+/m0/s1.
What are the key properties of methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 430.85 g/mol, XLogP of 4.64, 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-[4-chloro-3-(trifluoromethyl)phenyl]-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25068378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).