(2,2,2-trifluoroacetyl) 4-[6-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]butaneperoxoate

C27H27ClF3N3O6 — CID 140557356

IUPAC(2,2,2-trifluoroacetyl) 4-[6-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]butaneperoxoate
SMILESCc1c(-c2noc(-c3ccc(OC(C)C)c(Cl)c3)n2)ccc2c1CCNC2CCCC(=O)OOC(=O)C(F)(F)F
InChIInChI=1S/C27H27ClF3N3O6/c1-14(2)37-22-10-7-16(13-20(22)28)25-33-24(34-38-25)18-8-9-19-17(15(18)3)11-12-32-21(19)5-4-6-23(35)39-40-26(36)27(29,30)31/h7-10,13-14,21,32H,4-6,11-12H2,1-3H3
InChIKeyNLYTXYISCHXICV-UHFFFAOYSA-N
MW581.98 g/mol
LogP6.07
Rot. Bonds8

About (2,2,2-trifluoroacetyl) 4-[6-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]butaneperoxoate

(2,2,2-trifluoroacetyl) 4-[6-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]butaneperoxoate (PubChem CID 140557356) has the molecular formula C27H27ClF3N3O6 and a molecular weight of 581.98 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 4-[6-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]butaneperoxoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 4-[6-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]butaneperoxoate
PubChem CID140557356
Molecular FormulaC27H27ClF3N3O6
Molecular Weight581.98 g/mol
Exact Mass581.15
IUPAC Name(2,2,2-trifluoroacetyl) 4-[6-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]butaneperoxoate
SMILESCc1c(-c2noc(-c3ccc(OC(C)C)c(Cl)c3)n2)ccc2c1CCNC2CCCC(=O)OOC(=O)C(F)(F)F
InChIInChI=1S/C27H27ClF3N3O6/c1-14(2)37-22-10-7-16(13-20(22)28)25-33-24(34-38-25)18-8-9-19-17(15(18)3)11-12-32-21(19)5-4-6-23(35)39-40-26(36)27(29,30)31/h7-10,13-14,21,32H,4-6,11-12H2,1-3H3
InChIKeyNLYTXYISCHXICV-UHFFFAOYSA-N
XLogP6.07
TPSA112.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.98
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (2,2,2-trifluoroacetyl) 4-[6-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]butaneperoxoate with MolForge

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Related Compounds

tert-butyl 2-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate
CID 59591091
[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydroisoquinolin-1-yl] 3,3-dimethylbutanoate
CID 91086408
3-(3-bromo-2-methylphenyl)-5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
CID 67290027
2-[5-[5-[5-chloro-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 11504766
2-[6-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethyl acetate
CID 142792745
3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-yl]propanoic acid
CID 58222449
[3-chloro-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl 2-aminoacetate;hydrochloride
CID 175171985
(2,2,2-trifluoroacetyl) 4-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]piperidin-1-yl]butaneperoxoate
CID 140570369
5-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methoxyphenyl]pentan-2-one
CID 68635032
methyl 5-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]pentanoate
CID 67236113
methyl 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoate
CID 67025312
5-(3-chloro-4-propan-2-yloxyphenyl)-3-(1H-indol-4-yl)-1,2,4-oxadiazole
CID 141211740

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 4-[6-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]butaneperoxoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 4-[6-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]butaneperoxoate (CID 140557356) is (2,2,2-trifluoroacetyl) 4-[6-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]butaneperoxoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 4-[6-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]butaneperoxoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 4-[6-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]butaneperoxoate is Cc1c(-c2noc(-c3ccc(OC(C)C)c(Cl)c3)n2)ccc2c1CCNC2CCCC(=O)OOC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) 4-[6-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]butaneperoxoate?
The InChIKey is NLYTXYISCHXICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N3O6/c1-14(2)37-22-10-7-16(13-20(22)28)25-33-24(34-38-25)18-8-9-19-17(15(18)3)11-12-32-21(19)5-4-6-23(35)39-40-26(36)27(29,30)31/h7-10,13-14,21,32H,4-6,11-12H2,1-3H3.
What are the key properties of (2,2,2-trifluoroacetyl) 4-[6-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]butaneperoxoate?
(2,2,2-trifluoroacetyl) 4-[6-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]butaneperoxoate has a molecular weight of 581.98 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 4-[6-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]butaneperoxoate is sourced from PubChem (CID 140557356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).