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

C24H22F4N2O2 — CID 121231409

IUPAC(4aR,8S,8aR)-2-(2-fluorophenyl)-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(c4ccccc4F)C(=O)[C@@H]23)cc1C(F)(F)F
InChIInChI=1S/C24H22F4N2O2/c1-14-9-10-16(13-18(14)24(26,27)28)29-22(31)17-6-4-5-15-11-12-30(23(32)21(15)17)20-8-3-2-7-19(20)25/h2-5,7-10,13,15,17,21H,6,11-12H2,1H3,(H,29,31)/t15-,17-,21+/m0/s1
InChIKeyLRJGJDKBKCTWKM-HZUJVAHNSA-N
MW446.44 g/mol
LogP5.34
Rot. Bonds3

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

(4aR,8S,8aR)-2-(2-fluorophenyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide (PubChem CID 121231409) has the molecular formula C24H22F4N2O2 and a molecular weight of 446.44 g/mol. Its IUPAC name is (4aR,8S,8aR)-2-(2-fluorophenyl)-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)-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
PubChem CID121231409
Molecular FormulaC24H22F4N2O2
Molecular Weight446.44 g/mol
Exact Mass446.16
IUPAC Name(4aR,8S,8aR)-2-(2-fluorophenyl)-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(c4ccccc4F)C(=O)[C@@H]23)cc1C(F)(F)F
InChIInChI=1S/C24H22F4N2O2/c1-14-9-10-16(13-18(14)24(26,27)28)29-22(31)17-6-4-5-15-11-12-30(23(32)21(15)17)20-8-3-2-7-19(20)25/h2-5,7-10,13,15,17,21H,6,11-12H2,1H3,(H,29,31)/t15-,17-,21+/m0/s1
InChIKeyLRJGJDKBKCTWKM-HZUJVAHNSA-N
XLogP5.34
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.44
LogP ≤ 55.34
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)-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)-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide (CID 121231409) is (4aR,8S,8aR)-2-(2-fluorophenyl)-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)-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)-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(c4ccccc4F)C(=O)[C@@H]23)cc1C(F)(F)F.
What is the InChIKey of (4aR,8S,8aR)-2-(2-fluorophenyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The InChIKey is LRJGJDKBKCTWKM-HZUJVAHNSA-N. The full InChI is InChI=1S/C24H22F4N2O2/c1-14-9-10-16(13-18(14)24(26,27)28)29-22(31)17-6-4-5-15-11-12-30(23(32)21(15)17)20-8-3-2-7-19(20)25/h2-5,7-10,13,15,17,21H,6,11-12H2,1H3,(H,29,31)/t15-,17-,21+/m0/s1.
What are the key properties of (4aR,8S,8aR)-2-(2-fluorophenyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
(4aR,8S,8aR)-2-(2-fluorophenyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide has a molecular weight of 446.44 g/mol, XLogP of 5.34, 3 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)-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide is sourced from PubChem (CID 121231409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).