(4aR,8S,8aR)-2-[(2-fluorophenyl)methyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide

C25H24F4N2O2 — CID 45256310

IUPAC(4aR,8S,8aR)-2-[(2-fluorophenyl)methyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CC=C[C@H]3CCN(Cc4ccccc4F)C(=O)[C@@H]23)cc1C(F)(F)F
InChIInChI=1S/C25H24F4N2O2/c1-15-9-10-18(13-20(15)25(27,28)29)30-23(32)19-7-4-6-16-11-12-31(24(33)22(16)19)14-17-5-2-3-8-21(17)26/h2-6,8-10,13,16,19,22H,7,11-12,14H2,1H3,(H,30,32)/t16-,19-,22+/m0/s1
InChIKeyJMIJHHCCJXAAIY-XWFZLUIHSA-N
MW460.47 g/mol
LogP5.33
Rot. Bonds4

About (4aR,8S,8aR)-2-[(2-fluorophenyl)methyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide

(4aR,8S,8aR)-2-[(2-fluorophenyl)methyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide (PubChem CID 45256310) has the molecular formula C25H24F4N2O2 and a molecular weight of 460.47 g/mol. Its IUPAC name is (4aR,8S,8aR)-2-[(2-fluorophenyl)methyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide.

Molecular Properties

Compound Name(4aR,8S,8aR)-2-[(2-fluorophenyl)methyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
PubChem CID45256310
Molecular FormulaC25H24F4N2O2
Molecular Weight460.47 g/mol
Exact Mass460.18
IUPAC Name(4aR,8S,8aR)-2-[(2-fluorophenyl)methyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CC=C[C@H]3CCN(Cc4ccccc4F)C(=O)[C@@H]23)cc1C(F)(F)F
InChIInChI=1S/C25H24F4N2O2/c1-15-9-10-18(13-20(15)25(27,28)29)30-23(32)19-7-4-6-16-11-12-31(24(33)22(16)19)14-17-5-2-3-8-21(17)26/h2-6,8-10,13,16,19,22H,7,11-12,14H2,1H3,(H,30,32)/t16-,19-,22+/m0/s1
InChIKeyJMIJHHCCJXAAIY-XWFZLUIHSA-N
XLogP5.33
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.47
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,8S,8aR)-2-[(2-fluorophenyl)methyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The IUPAC name of (4aR,8S,8aR)-2-[(2-fluorophenyl)methyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide (CID 45256310) is (4aR,8S,8aR)-2-[(2-fluorophenyl)methyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide.
What is the SMILES notation for (4aR,8S,8aR)-2-[(2-fluorophenyl)methyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The canonical SMILES for (4aR,8S,8aR)-2-[(2-fluorophenyl)methyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide is Cc1ccc(NC(=O)[C@H]2CC=C[C@H]3CCN(Cc4ccccc4F)C(=O)[C@@H]23)cc1C(F)(F)F.
What is the InChIKey of (4aR,8S,8aR)-2-[(2-fluorophenyl)methyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The InChIKey is JMIJHHCCJXAAIY-XWFZLUIHSA-N. The full InChI is InChI=1S/C25H24F4N2O2/c1-15-9-10-18(13-20(15)25(27,28)29)30-23(32)19-7-4-6-16-11-12-31(24(33)22(16)19)14-17-5-2-3-8-21(17)26/h2-6,8-10,13,16,19,22H,7,11-12,14H2,1H3,(H,30,32)/t16-,19-,22+/m0/s1.
What are the key properties of (4aR,8S,8aR)-2-[(2-fluorophenyl)methyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
(4aR,8S,8aR)-2-[(2-fluorophenyl)methyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide has a molecular weight of 460.47 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8S,8aR)-2-[(2-fluorophenyl)methyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide is sourced from PubChem (CID 45256310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).