(4aS,8R,8aS)-N-[4-bromo-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxamide

C17H15BrF3NO3 — CID 45255120

IUPAC(4aS,8R,8aS)-N-[4-bromo-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxamide
SMILESO=C1OCC[C@H]2C=CC[C@@H](C(=O)Nc3ccc(Br)c(C(F)(F)F)c3)[C@@H]12
InChIInChI=1S/C17H15BrF3NO3/c18-13-5-4-10(8-12(13)17(19,20)21)22-15(23)11-3-1-2-9-6-7-25-16(24)14(9)11/h1-2,4-5,8-9,11,14H,3,6-7H2,(H,22,23)/t9-,11-,14+/m1/s1
InChIKeyFVWGTVFISKRGEM-UDZFHETQSA-N
MW418.21 g/mol
LogP4.16
Rot. Bonds2

About (4aS,8R,8aS)-N-[4-bromo-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxamide

(4aS,8R,8aS)-N-[4-bromo-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxamide (PubChem CID 45255120) has the molecular formula C17H15BrF3NO3 and a molecular weight of 418.21 g/mol. Its IUPAC name is (4aS,8R,8aS)-N-[4-bromo-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxamide.

Molecular Properties

Compound Name(4aS,8R,8aS)-N-[4-bromo-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxamide
PubChem CID45255120
Molecular FormulaC17H15BrF3NO3
Molecular Weight418.21 g/mol
Exact Mass417.02
IUPAC Name(4aS,8R,8aS)-N-[4-bromo-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxamide
SMILESO=C1OCC[C@H]2C=CC[C@@H](C(=O)Nc3ccc(Br)c(C(F)(F)F)c3)[C@@H]12
InChIInChI=1S/C17H15BrF3NO3/c18-13-5-4-10(8-12(13)17(19,20)21)22-15(23)11-3-1-2-9-6-7-25-16(24)14(9)11/h1-2,4-5,8-9,11,14H,3,6-7H2,(H,22,23)/t9-,11-,14+/m1/s1
InChIKeyFVWGTVFISKRGEM-UDZFHETQSA-N
XLogP4.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.21
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120974356
cis-(1S,2R)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylcyclopropane-1-carboxamide
CID 8919754
(4aS,8aS)-N-(2-carbamoylphenyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxamide
CID 70839838
(4aS,8R,8aS)-N-(1-adamantyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxamide
CID 59529019
(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
(4aS,8R,8aS)-2-butyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
CID 24747360
(3R)-N-[4-bromo-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 81123334
1-[4-bromo-3-(trifluoromethyl)phenyl]-3-cyclopropylurea
CID 115575186
(2R,3S)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylmorpholine-3-carboxamide
CID 120918025
methyl 2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoacetate
CID 112617350
N-[4-bromo-3-(trifluoromethyl)phenyl]-1-(furan-2-carbonyl)pyrrolidine-2-carboxamide
CID 24658893

Frequently Asked Questions

What is the IUPAC name of (4aS,8R,8aS)-N-[4-bromo-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxamide?
The IUPAC name of (4aS,8R,8aS)-N-[4-bromo-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxamide (CID 45255120) is (4aS,8R,8aS)-N-[4-bromo-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxamide.
What is the SMILES notation for (4aS,8R,8aS)-N-[4-bromo-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxamide?
The canonical SMILES for (4aS,8R,8aS)-N-[4-bromo-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxamide is O=C1OCC[C@H]2C=CC[C@@H](C(=O)Nc3ccc(Br)c(C(F)(F)F)c3)[C@@H]12.
What is the InChIKey of (4aS,8R,8aS)-N-[4-bromo-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxamide?
The InChIKey is FVWGTVFISKRGEM-UDZFHETQSA-N. The full InChI is InChI=1S/C17H15BrF3NO3/c18-13-5-4-10(8-12(13)17(19,20)21)22-15(23)11-3-1-2-9-6-7-25-16(24)14(9)11/h1-2,4-5,8-9,11,14H,3,6-7H2,(H,22,23)/t9-,11-,14+/m1/s1.
What are the key properties of (4aS,8R,8aS)-N-[4-bromo-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxamide?
(4aS,8R,8aS)-N-[4-bromo-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxamide has a molecular weight of 418.21 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8R,8aS)-N-[4-bromo-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxamide is sourced from PubChem (CID 45255120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).