(8S)-2-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-methylidene-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide

C25H24ClF3N2O — CID 89079045

IUPAC(8S)-2-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-methylidene-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
SMILESC=C1C2C(C=CC[C@@H]2C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CCN1Cc1ccccc1
InChIInChI=1S/C25H24ClF3N2O/c1-16-23-18(12-13-31(16)15-17-6-3-2-4-7-17)8-5-9-20(23)24(32)30-19-10-11-22(26)21(14-19)25(27,28)29/h2-8,10-11,14,18,20,23H,1,9,12-13,15H2,(H,30,32)/t18?,20-,23?/m0/s1
InChIKeyHVUBXBLIYQSIGN-WWAKMMQFSA-N
MW460.93 g/mol
LogP6.53
Rot. Bonds4

About (8S)-2-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-methylidene-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide

(8S)-2-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-methylidene-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide (PubChem CID 89079045) has the molecular formula C25H24ClF3N2O and a molecular weight of 460.93 g/mol. Its IUPAC name is (8S)-2-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-methylidene-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide.

Molecular Properties

Compound Name(8S)-2-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-methylidene-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
PubChem CID89079045
Molecular FormulaC25H24ClF3N2O
Molecular Weight460.93 g/mol
Exact Mass460.15
IUPAC Name(8S)-2-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-methylidene-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
SMILESC=C1C2C(C=CC[C@@H]2C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CCN1Cc1ccccc1
InChIInChI=1S/C25H24ClF3N2O/c1-16-23-18(12-13-31(16)15-17-6-3-2-4-7-17)8-5-9-20(23)24(32)30-19-10-11-22(26)21(14-19)25(27,28)29/h2-8,10-11,14,18,20,23H,1,9,12-13,15H2,(H,30,32)/t18?,20-,23?/m0/s1
InChIKeyHVUBXBLIYQSIGN-WWAKMMQFSA-N
XLogP6.53
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.93
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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
(4aS,8R,8aS)-2-butyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
CID 24747360
[4-chloro-3-(1,1-difluoroethyl)phenyl] 2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate
CID 90989191
1-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-2-carboxamide
CID 110427077
benzyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 5194558
1-benzylsulfonyl-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 50808749
N-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 3121382
(4aS,8R,8aS)-N-[4-bromo-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxamide
CID 45255120
[4-chloro-3-(trifluoromethyl)phenyl] (4aR,8S,8aR)-2-(cyclohexylmethyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate
CID 59529018
1-[(2-chlorophenyl)methylsulfonyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 92642504
cyclohexyl (8S)-2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate
CID 70839754
N-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 43922172

Frequently Asked Questions

What is the IUPAC name of (8S)-2-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-methylidene-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The IUPAC name of (8S)-2-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-methylidene-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide (CID 89079045) is (8S)-2-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-methylidene-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide.
What is the SMILES notation for (8S)-2-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-methylidene-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The canonical SMILES for (8S)-2-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-methylidene-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide is C=C1C2C(C=CC[C@@H]2C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CCN1Cc1ccccc1.
What is the InChIKey of (8S)-2-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-methylidene-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The InChIKey is HVUBXBLIYQSIGN-WWAKMMQFSA-N. The full InChI is InChI=1S/C25H24ClF3N2O/c1-16-23-18(12-13-31(16)15-17-6-3-2-4-7-17)8-5-9-20(23)24(32)30-19-10-11-22(26)21(14-19)25(27,28)29/h2-8,10-11,14,18,20,23H,1,9,12-13,15H2,(H,30,32)/t18?,20-,23?/m0/s1.
What are the key properties of (8S)-2-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-methylidene-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
(8S)-2-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-methylidene-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide has a molecular weight of 460.93 g/mol, XLogP of 6.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-2-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-methylidene-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide is sourced from PubChem (CID 89079045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).