1-[(3R)-3-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4-(4-butylphenyl)-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone

C36H37BrFN3O3 — CID 99652679

IUPAC1-[(3R)-3-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4-(4-butylphenyl)-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone
SMILESCCCCc1ccc(N2C(C(C)=O)=NN(c3ccc(C)cc3)[C@@H]2c2cc(Br)c(OCc3ccccc3F)c(OCC)c2)cc1
InChIInChI=1S/C36H37BrFN3O3/c1-5-7-10-26-15-19-29(20-16-26)40-35(25(4)42)39-41(30-17-13-24(3)14-18-30)36(40)28-21-31(37)34(33(22-28)43-6-2)44-23-27-11-8-9-12-32(27)38/h8-9,11-22,36H,5-7,10,23H2,1-4H3/t36-/m1/s1
InChIKeyGYMWWEXGSJZOBD-PSXMRANNSA-N
MW658.61 g/mol
LogP9.14
Rot. Bonds12

About 1-[(3R)-3-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4-(4-butylphenyl)-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone

1-[(3R)-3-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4-(4-butylphenyl)-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone (PubChem CID 99652679) has the molecular formula C36H37BrFN3O3 and a molecular weight of 658.61 g/mol. Its IUPAC name is 1-[(3R)-3-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4-(4-butylphenyl)-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4-(4-butylphenyl)-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone
PubChem CID99652679
Molecular FormulaC36H37BrFN3O3
Molecular Weight658.61 g/mol
Exact Mass657.20
IUPAC Name1-[(3R)-3-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4-(4-butylphenyl)-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone
SMILESCCCCc1ccc(N2C(C(C)=O)=NN(c3ccc(C)cc3)[C@@H]2c2cc(Br)c(OCc3ccccc3F)c(OCC)c2)cc1
InChIInChI=1S/C36H37BrFN3O3/c1-5-7-10-26-15-19-29(20-16-26)40-35(25(4)42)39-41(30-17-13-24(3)14-18-30)36(40)28-21-31(37)34(33(22-28)43-6-2)44-23-27-11-8-9-12-32(27)38/h8-9,11-22,36H,5-7,10,23H2,1-4H3/t36-/m1/s1
InChIKeyGYMWWEXGSJZOBD-PSXMRANNSA-N
XLogP9.14
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.61
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3R)-4-(4-chlorophenyl)-3-[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone
CID 98155064
N-[4-[5-acetyl-3-[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]propanamide
CID 4118968
1-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propan-2-ol;hydrochloride
CID 17290448
N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17289905
methyl 7-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135695168
ethyl (5R)-5-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126385124
7-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135826347
7-[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135805175
(2R)-N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 40726029
N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 4716331
propyl 7-[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135825274
(6Z)-6-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6114159

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4-(4-butylphenyl)-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone?
The IUPAC name of 1-[(3R)-3-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4-(4-butylphenyl)-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone (CID 99652679) is 1-[(3R)-3-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4-(4-butylphenyl)-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone.
What is the SMILES notation for 1-[(3R)-3-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4-(4-butylphenyl)-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone?
The canonical SMILES for 1-[(3R)-3-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4-(4-butylphenyl)-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone is CCCCc1ccc(N2C(C(C)=O)=NN(c3ccc(C)cc3)[C@@H]2c2cc(Br)c(OCc3ccccc3F)c(OCC)c2)cc1.
What is the InChIKey of 1-[(3R)-3-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4-(4-butylphenyl)-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone?
The InChIKey is GYMWWEXGSJZOBD-PSXMRANNSA-N. The full InChI is InChI=1S/C36H37BrFN3O3/c1-5-7-10-26-15-19-29(20-16-26)40-35(25(4)42)39-41(30-17-13-24(3)14-18-30)36(40)28-21-31(37)34(33(22-28)43-6-2)44-23-27-11-8-9-12-32(27)38/h8-9,11-22,36H,5-7,10,23H2,1-4H3/t36-/m1/s1.
What are the key properties of 1-[(3R)-3-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4-(4-butylphenyl)-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone?
1-[(3R)-3-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4-(4-butylphenyl)-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone has a molecular weight of 658.61 g/mol, XLogP of 9.14, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4-(4-butylphenyl)-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone is sourced from PubChem (CID 99652679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).