(4aS,8R,8aS)-2-butyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide

C21H24ClF3N2O2 — CID 24747360

IUPAC(4aS,8R,8aS)-2-butyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
SMILESCCCCN1CC[C@H]2C=CC[C@@H](C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)[C@H]2C1=O
InChIInChI=1S/C21H24ClF3N2O2/c1-2-3-10-27-11-9-13-5-4-6-15(18(13)20(27)29)19(28)26-14-7-8-17(22)16(12-14)21(23,24)25/h4-5,7-8,12-13,15,18H,2-3,6,9-11H2,1H3,(H,26,28)/t13-,15-,18+/m1/s1
InChIKeyXMWXHLFPBITOEW-SIIHOXLZSA-N
MW428.88 g/mol
LogP5.14
Rot. Bonds5

About (4aS,8R,8aS)-2-butyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide

(4aS,8R,8aS)-2-butyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide (PubChem CID 24747360) has the molecular formula C21H24ClF3N2O2 and a molecular weight of 428.88 g/mol. Its IUPAC name is (4aS,8R,8aS)-2-butyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide.

Molecular Properties

Compound Name(4aS,8R,8aS)-2-butyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
PubChem CID24747360
Molecular FormulaC21H24ClF3N2O2
Molecular Weight428.88 g/mol
Exact Mass428.15
IUPAC Name(4aS,8R,8aS)-2-butyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
SMILESCCCCN1CC[C@H]2C=CC[C@@H](C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)[C@H]2C1=O
InChIInChI=1S/C21H24ClF3N2O2/c1-2-3-10-27-11-9-13-5-4-6-15(18(13)20(27)29)19(28)26-14-7-8-17(22)16(12-14)21(23,24)25/h4-5,7-8,12-13,15,18H,2-3,6,9-11H2,1H3,(H,26,28)/t13-,15-,18+/m1/s1
InChIKeyXMWXHLFPBITOEW-SIIHOXLZSA-N
XLogP5.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.88
LogP ≤ 55.14
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
(8S)-2-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-methylidene-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
CID 89079045
[4-chloro-3-(trifluoromethyl)phenyl] (4aR,8S,8aR)-2-(cyclohexylmethyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate
CID 59529018
2-N-butyl-1-N-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropane-1,2-dicarboxamide
CID 109131383
[4-chloro-3-(1,1-difluoroethyl)phenyl] 2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate
CID 90989191
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
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-1-pentylurea
CID 4582767
N-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 31816573
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-ethylpiperidin-1-yl)-3-oxopropanamide
CID 108952277
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-methyl-N'-(1-methylpiperidin-4-yl)oxamide
CID 108507170
N-(3-butoxypropyl)-N'-[4-chloro-3-(trifluoromethyl)phenyl]oxamide
CID 108506520

Frequently Asked Questions

What is the IUPAC name of (4aS,8R,8aS)-2-butyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The IUPAC name of (4aS,8R,8aS)-2-butyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide (CID 24747360) is (4aS,8R,8aS)-2-butyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide.
What is the SMILES notation for (4aS,8R,8aS)-2-butyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The canonical SMILES for (4aS,8R,8aS)-2-butyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide is CCCCN1CC[C@H]2C=CC[C@@H](C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)[C@H]2C1=O.
What is the InChIKey of (4aS,8R,8aS)-2-butyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The InChIKey is XMWXHLFPBITOEW-SIIHOXLZSA-N. The full InChI is InChI=1S/C21H24ClF3N2O2/c1-2-3-10-27-11-9-13-5-4-6-15(18(13)20(27)29)19(28)26-14-7-8-17(22)16(12-14)21(23,24)25/h4-5,7-8,12-13,15,18H,2-3,6,9-11H2,1H3,(H,26,28)/t13-,15-,18+/m1/s1.
What are the key properties of (4aS,8R,8aS)-2-butyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
(4aS,8R,8aS)-2-butyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide has a molecular weight of 428.88 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8R,8aS)-2-butyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide is sourced from PubChem (CID 24747360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).