[4-chloro-3-(trifluoromethyl)phenyl] (4aR,8S,8aR)-2-(cyclohexylmethyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate

C24H27ClF3NO3 — CID 59529018

IUPAC[4-chloro-3-(trifluoromethyl)phenyl] (4aR,8S,8aR)-2-(cyclohexylmethyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate
SMILESO=C(Oc1ccc(Cl)c(C(F)(F)F)c1)[C@H]1CC=C[C@H]2CCN(CC3CCCCC3)C(=O)[C@@H]12
InChIInChI=1S/C24H27ClF3NO3/c25-20-10-9-17(13-19(20)24(26,27)28)32-23(31)18-8-4-7-16-11-12-29(22(30)21(16)18)14-15-5-2-1-3-6-15/h4,7,9-10,13,15-16,18,21H,1-3,5-6,8,11-12,14H2/t16-,18-,21+/m0/s1
InChIKeyULKOQJBSZNVJFC-DJPFJPOOSA-N
MW469.93 g/mol
LogP5.89
Rot. Bonds4

About [4-chloro-3-(trifluoromethyl)phenyl] (4aR,8S,8aR)-2-(cyclohexylmethyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate

[4-chloro-3-(trifluoromethyl)phenyl] (4aR,8S,8aR)-2-(cyclohexylmethyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate (PubChem CID 59529018) has the molecular formula C24H27ClF3NO3 and a molecular weight of 469.93 g/mol. Its IUPAC name is [4-chloro-3-(trifluoromethyl)phenyl] (4aR,8S,8aR)-2-(cyclohexylmethyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate.

Molecular Properties

Compound Name[4-chloro-3-(trifluoromethyl)phenyl] (4aR,8S,8aR)-2-(cyclohexylmethyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate
PubChem CID59529018
Molecular FormulaC24H27ClF3NO3
Molecular Weight469.93 g/mol
Exact Mass469.16
IUPAC Name[4-chloro-3-(trifluoromethyl)phenyl] (4aR,8S,8aR)-2-(cyclohexylmethyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate
SMILESO=C(Oc1ccc(Cl)c(C(F)(F)F)c1)[C@H]1CC=C[C@H]2CCN(CC3CCCCC3)C(=O)[C@@H]12
InChIInChI=1S/C24H27ClF3NO3/c25-20-10-9-17(13-19(20)24(26,27)28)32-23(31)18-8-4-7-16-11-12-29(22(30)21(16)18)14-15-5-2-1-3-6-15/h4,7,9-10,13,15-16,18,21H,1-3,5-6,8,11-12,14H2/t16-,18-,21+/m0/s1
InChIKeyULKOQJBSZNVJFC-DJPFJPOOSA-N
XLogP5.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.93
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-(trifluoromethyl)phenyl] (4aR,8S,8aR)-2-(cyclohexylmethyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate?
The IUPAC name of [4-chloro-3-(trifluoromethyl)phenyl] (4aR,8S,8aR)-2-(cyclohexylmethyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate (CID 59529018) is [4-chloro-3-(trifluoromethyl)phenyl] (4aR,8S,8aR)-2-(cyclohexylmethyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate.
What is the SMILES notation for [4-chloro-3-(trifluoromethyl)phenyl] (4aR,8S,8aR)-2-(cyclohexylmethyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate?
The canonical SMILES for [4-chloro-3-(trifluoromethyl)phenyl] (4aR,8S,8aR)-2-(cyclohexylmethyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate is O=C(Oc1ccc(Cl)c(C(F)(F)F)c1)[C@H]1CC=C[C@H]2CCN(CC3CCCCC3)C(=O)[C@@H]12.
What is the InChIKey of [4-chloro-3-(trifluoromethyl)phenyl] (4aR,8S,8aR)-2-(cyclohexylmethyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate?
The InChIKey is ULKOQJBSZNVJFC-DJPFJPOOSA-N. The full InChI is InChI=1S/C24H27ClF3NO3/c25-20-10-9-17(13-19(20)24(26,27)28)32-23(31)18-8-4-7-16-11-12-29(22(30)21(16)18)14-15-5-2-1-3-6-15/h4,7,9-10,13,15-16,18,21H,1-3,5-6,8,11-12,14H2/t16-,18-,21+/m0/s1.
What are the key properties of [4-chloro-3-(trifluoromethyl)phenyl] (4aR,8S,8aR)-2-(cyclohexylmethyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate?
[4-chloro-3-(trifluoromethyl)phenyl] (4aR,8S,8aR)-2-(cyclohexylmethyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate has a molecular weight of 469.93 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-(trifluoromethyl)phenyl] (4aR,8S,8aR)-2-(cyclohexylmethyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate is sourced from PubChem (CID 59529018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).