[4-chloro-3-(1,1-difluoroethyl)phenyl] 2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate

C25H24ClF2NO3 — CID 90989191

IUPAC[4-chloro-3-(1,1-difluoroethyl)phenyl] 2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate
SMILESCC(F)(F)c1cc(OC(=O)C2CC=CC3CCN(Cc4ccccc4)C(=O)C32)ccc1Cl
InChIInChI=1S/C25H24ClF2NO3/c1-25(27,28)20-14-18(10-11-21(20)26)32-24(31)19-9-5-8-17-12-13-29(23(30)22(17)19)15-16-6-3-2-4-7-16/h2-8,10-11,14,17,19,22H,9,12-13,15H2,1H3
InChIKeyPSVVRHRCYTWSLW-UHFFFAOYSA-N
MW459.92 g/mol
LogP5.60
Rot. Bonds5

About [4-chloro-3-(1,1-difluoroethyl)phenyl] 2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate

[4-chloro-3-(1,1-difluoroethyl)phenyl] 2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate (PubChem CID 90989191) has the molecular formula C25H24ClF2NO3 and a molecular weight of 459.92 g/mol. Its IUPAC name is [4-chloro-3-(1,1-difluoroethyl)phenyl] 2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate.

Molecular Properties

Compound Name[4-chloro-3-(1,1-difluoroethyl)phenyl] 2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate
PubChem CID90989191
Molecular FormulaC25H24ClF2NO3
Molecular Weight459.92 g/mol
Exact Mass459.14
IUPAC Name[4-chloro-3-(1,1-difluoroethyl)phenyl] 2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate
SMILESCC(F)(F)c1cc(OC(=O)C2CC=CC3CCN(Cc4ccccc4)C(=O)C32)ccc1Cl
InChIInChI=1S/C25H24ClF2NO3/c1-25(27,28)20-14-18(10-11-21(20)26)32-24(31)19-9-5-8-17-12-13-29(23(30)22(17)19)15-16-6-3-2-4-7-16/h2-8,10-11,14,17,19,22H,9,12-13,15H2,1H3
InChIKeyPSVVRHRCYTWSLW-UHFFFAOYSA-N
XLogP5.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.92
LogP ≤ 55.60
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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Related Compounds

(4aR,8R,8aR)-2-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
CID 59529031
(3-chlorophenyl) (8S)-1-oxo-2-(2-phenylethyl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate
CID 89019563
cyclohexyl (8S)-2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate
CID 70839754
(4aS,8aS)-2-[(3,4-dichlorophenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid
CID 70839743
(4aR,8S,8aR)-2-benzyl-N-[(4-methoxyphenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
CID 45255548
(8S)-2-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-methylidene-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
CID 89079045
[(1R)-1-phenylprop-2-ynyl] (4aS,8R,8aS)-2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate
CID 53307028
2-benzyl-8-(4-phenylpiperazine-1-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one
CID 68572538
(4aS,8R,8aS)-2-butyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
CID 24747360
(4aS,8R,8aS)-2-[(3,4-dimethoxyphenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid
CID 59529023
(3-chlorophenyl) 2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate
CID 75103726
(8S)-N-[(3-chloro-4-methylphenyl)methyl]-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
CID 70839842

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-(1,1-difluoroethyl)phenyl] 2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate?
The IUPAC name of [4-chloro-3-(1,1-difluoroethyl)phenyl] 2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate (CID 90989191) is [4-chloro-3-(1,1-difluoroethyl)phenyl] 2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate.
What is the SMILES notation for [4-chloro-3-(1,1-difluoroethyl)phenyl] 2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate?
The canonical SMILES for [4-chloro-3-(1,1-difluoroethyl)phenyl] 2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate is CC(F)(F)c1cc(OC(=O)C2CC=CC3CCN(Cc4ccccc4)C(=O)C32)ccc1Cl.
What is the InChIKey of [4-chloro-3-(1,1-difluoroethyl)phenyl] 2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate?
The InChIKey is PSVVRHRCYTWSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF2NO3/c1-25(27,28)20-14-18(10-11-21(20)26)32-24(31)19-9-5-8-17-12-13-29(23(30)22(17)19)15-16-6-3-2-4-7-16/h2-8,10-11,14,17,19,22H,9,12-13,15H2,1H3.
What are the key properties of [4-chloro-3-(1,1-difluoroethyl)phenyl] 2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate?
[4-chloro-3-(1,1-difluoroethyl)phenyl] 2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate has a molecular weight of 459.92 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-(1,1-difluoroethyl)phenyl] 2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate is sourced from PubChem (CID 90989191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).