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

C23H26ClF3N2O3 — CID 25068383

IUPACmethyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(cyclohexylcarbamoyl)-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)NC1CCCCC1
InChIInChI=1S/C23H26ClF3N2O3/c1-32-21(30)20-16(13-7-9-18(24)17(11-13)23(25,26)27)12-15-8-10-19(20)29(15)22(31)28-14-5-3-2-4-6-14/h7,9,11,14-15,19H,2-6,8,10,12H2,1H3,(H,28,31)/t15-,19+/m0/s1
InChIKeyVTPPJZOJVGAKMO-HNAYVOBHSA-N
MW470.92 g/mol
LogP5.56
Rot. Bonds3

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

methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(cyclohexylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25068383) 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-(cyclohexylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(cyclohexylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25068383
Molecular FormulaC23H26ClF3N2O3
Molecular Weight470.92 g/mol
Exact Mass470.16
IUPAC Namemethyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(cyclohexylcarbamoyl)-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)NC1CCCCC1
InChIInChI=1S/C23H26ClF3N2O3/c1-32-21(30)20-16(13-7-9-18(24)17(11-13)23(25,26)27)12-15-8-10-19(20)29(15)22(31)28-14-5-3-2-4-6-14/h7,9,11,14-15,19H,2-6,8,10,12H2,1H3,(H,28,31)/t15-,19+/m0/s1
InChIKeyVTPPJZOJVGAKMO-HNAYVOBHSA-N
XLogP5.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.92
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(1R,5S)-methyl 3-(3-chlorophenyl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 42628155
(1R,5S)-methyl 3-(4-chloro-3-(trifluoromethyl)phenyl)-8-(cyclopropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068327
(1R,5S)-methyl 3-(4-chloro-3-(trifluoromethyl)phenyl)-8-(cyclopropylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068328
(1R,5S)-methyl 3-(4-chloro-3-(trifluoromethyl)phenyl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068378
(1R,5S)-methyl 3-(4-chloro-3-(trifluoromethyl)phenyl)-8-(isopropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068379
(1R,5S)-methyl 3-(4-chloro-3-(trifluoromethyl)phenyl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068380
(1R,5S)-methyl 3-(4-chloro-3-(trifluoromethyl)phenyl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068381
(1R,5S)-methyl 3-(4-chloro-3-(trifluoromethyl)phenyl)-8-(4-methylpiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068382
(1R,5S)-methyl 3-(4-chloro-3-(trifluoromethyl)phenyl)-8-(4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068429
(1R,5S)-methyl 3-(4-chloro-3-(trifluoromethyl)phenyl)-8-(2-hydroxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068430
(1R,5S)-methyl 3-(4-chloro-3-(trifluoromethyl)phenyl)-8-(3-isopropoxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068431
(1R,5S)-methyl 8-(2-acetamidoethylcarbamoyl)-3-(4-chloro-3-(trifluoromethyl)phenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068432

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(cyclohexylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(cyclohexylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25068383) is methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(cyclohexylcarbamoyl)-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-(cyclohexylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(cyclohexylcarbamoyl)-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)NC1CCCCC1.
What is the InChIKey of methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(cyclohexylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is VTPPJZOJVGAKMO-HNAYVOBHSA-N. The full InChI is InChI=1S/C23H26ClF3N2O3/c1-32-21(30)20-16(13-7-9-18(24)17(11-13)23(25,26)27)12-15-8-10-19(20)29(15)22(31)28-14-5-3-2-4-6-14/h7,9,11,14-15,19H,2-6,8,10,12H2,1H3,(H,28,31)/t15-,19+/m0/s1.
What are the key properties of methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(cyclohexylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-(cyclohexylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 470.92 g/mol, XLogP of 5.56, 3 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-(cyclohexylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25068383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).