(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone

C19H13BrF3N3O2 — CID 175729611

IUPAC(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
SMILESO=C(c1ccc(-c2noc(C(F)(F)F)n2)cc1)N1CCc2cc(Br)ccc2C1
InChIInChI=1S/C19H13BrF3N3O2/c20-15-6-5-14-10-26(8-7-13(14)9-15)17(27)12-3-1-11(2-4-12)16-24-18(28-25-16)19(21,22)23/h1-6,9H,7-8,10H2
InChIKeyKSMFKLDTYALADI-UHFFFAOYSA-N
MW452.23 g/mol
LogP4.72
Rot. Bonds2

About (6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone

(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone (PubChem CID 175729611) has the molecular formula C19H13BrF3N3O2 and a molecular weight of 452.23 g/mol. Its IUPAC name is (6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone.

Molecular Properties

Compound Name(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
PubChem CID175729611
Molecular FormulaC19H13BrF3N3O2
Molecular Weight452.23 g/mol
Exact Mass451.01
IUPAC Name(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
SMILESO=C(c1ccc(-c2noc(C(F)(F)F)n2)cc1)N1CCc2cc(Br)ccc2C1
InChIInChI=1S/C19H13BrF3N3O2/c20-15-6-5-14-10-26(8-7-13(14)9-15)17(27)12-3-1-11(2-4-12)16-24-18(28-25-16)19(21,22)23/h1-6,9H,7-8,10H2
InChIKeyKSMFKLDTYALADI-UHFFFAOYSA-N
XLogP4.72
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.23
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 86777425
pyrrolidin-1-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 71230722
azepan-1-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 86777416
(4-methoxyiminopiperidin-1-yl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 137451002
3,4-dihydro-1H-isoquinolin-2-yl-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanone
CID 175729357
[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 175729597
5-methyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperidine-3-carboxylic acid
CID 122118265
2-[(3S,4R)-1-benzoyl-4-phenylpyrrolidin-3-yl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one
CID 140767376
N-cyclopropyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71230960
N,N-dimethyl-4-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide
CID 121073189
pyridin-4-yl-[3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfanylpyrrolidin-1-yl]methanone
CID 146461516
[(3R)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 93100919

Frequently Asked Questions

What is the IUPAC name of (6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone?
The IUPAC name of (6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone (CID 175729611) is (6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone.
What is the SMILES notation for (6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone?
The canonical SMILES for (6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone is O=C(c1ccc(-c2noc(C(F)(F)F)n2)cc1)N1CCc2cc(Br)ccc2C1.
What is the InChIKey of (6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone?
The InChIKey is KSMFKLDTYALADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrF3N3O2/c20-15-6-5-14-10-26(8-7-13(14)9-15)17(27)12-3-1-11(2-4-12)16-24-18(28-25-16)19(21,22)23/h1-6,9H,7-8,10H2.
What are the key properties of (6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone?
(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone has a molecular weight of 452.23 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone is sourced from PubChem (CID 175729611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).