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

C23H26ClF3N2O3 — CID 25068382

IUPACmethyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(4-methylpiperidine-1-carbonyl)-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)N1CCC(C)CC1
InChIInChI=1S/C23H26ClF3N2O3/c1-13-7-9-28(10-8-13)22(31)29-15-4-6-19(29)20(21(30)32-2)16(12-15)14-3-5-18(24)17(11-14)23(25,26)27/h3,5,11,13,15,19H,4,6-10,12H2,1-2H3/t15-,19+/m0/s1
InChIKeyGURWXFHUBUBBQC-HNAYVOBHSA-N
MW470.92 g/mol
LogP5.37
Rot. Bonds2

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

methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(4-methylpiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25068382) has the molecular formula C23H26ClF3N2O3 and a molecular weight of 470.92 g/mol. Its IUPAC name is methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(4-methylpiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(4-methylpiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25068382
Molecular FormulaC23H26ClF3N2O3
Molecular Weight470.92 g/mol
Exact Mass470.16
IUPAC Namemethyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(4-methylpiperidine-1-carbonyl)-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)N1CCC(C)CC1
InChIInChI=1S/C23H26ClF3N2O3/c1-13-7-9-28(10-8-13)22(31)29-15-4-6-19(29)20(21(30)32-2)16(12-15)14-3-5-18(24)17(11-14)23(25,26)27/h3,5,11,13,15,19H,4,6-10,12H2,1-2H3/t15-,19+/m0/s1
InChIKeyGURWXFHUBUBBQC-HNAYVOBHSA-N
XLogP5.37
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.92
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068432
methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068332
8-O-tert-butyl 2-O-methyl 3-[4-(2-hydroxyethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
CID 86612948
methyl 3-(3,4-dichlorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 18446766
tert-butyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 46856194
methyl (1R,5S)-3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 134918421
N-[4-chloro-2-(trifluoromethyl)phenyl]-2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanamide
CID 108959266
1-O-tert-butyl 5-O-methyl 4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 46855924
(1R,9S)-N-[4-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide;methyl 2-chloro-4-fluoro-5-[[(1R,9S)-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl]amino]benzoate;methyl 2-chloro-4-[[(1R,9S)-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl]amino]benzoate;methyl 2-chloro-5-[[(1R,9S)-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl]amino]benzoate
CID 175889168
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(2-methoxyphenyl)piperidine-1-carboxamide
CID 5161698
N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(4-methylpiperidin-1-yl)pyridine-3-carboxamide
CID 109152591
N-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 31816573

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(4-methylpiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(4-methylpiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25068382) is methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(4-methylpiperidine-1-carbonyl)-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-(4-methylpiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(4-methylpiperidine-1-carbonyl)-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)N1CCC(C)CC1.
What is the InChIKey of methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(4-methylpiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is GURWXFHUBUBBQC-HNAYVOBHSA-N. The full InChI is InChI=1S/C23H26ClF3N2O3/c1-13-7-9-28(10-8-13)22(31)29-15-4-6-19(29)20(21(30)32-2)16(12-15)14-3-5-18(24)17(11-14)23(25,26)27/h3,5,11,13,15,19H,4,6-10,12H2,1-2H3/t15-,19+/m0/s1.
What are the key properties of methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(4-methylpiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(4-methylpiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 470.92 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 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-(4-methylpiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25068382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).