2-[4-[(3S)-5-acetyl-4-(3-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-3-yl]-2-bromo-6-methoxyphenoxy]-1-piperidin-1-ylethanone

C31H33BrN4O5 — CID 40732440

IUPAC2-[4-[(3S)-5-acetyl-4-(3-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-3-yl]-2-bromo-6-methoxyphenoxy]-1-piperidin-1-ylethanone
SMILESCOc1cccc(N2C(C(C)=O)=NN(c3ccccc3)[C@H]2c2cc(Br)c(OCC(=O)N3CCCCC3)c(OC)c2)c1
InChIInChI=1S/C31H33BrN4O5/c1-21(37)30-33-36(23-11-6-4-7-12-23)31(35(30)24-13-10-14-25(19-24)39-2)22-17-26(32)29(27(18-22)40-3)41-20-28(38)34-15-8-5-9-16-34/h4,6-7,10-14,17-19,31H,5,8-9,15-16,20H2,1-3H3/t31-/m0/s1
InChIKeyCVHICGARAVLFLG-HKBQPEDESA-N
MW621.53 g/mol
LogP5.79
Rot. Bonds9

About 2-[4-[(3S)-5-acetyl-4-(3-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-3-yl]-2-bromo-6-methoxyphenoxy]-1-piperidin-1-ylethanone

2-[4-[(3S)-5-acetyl-4-(3-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-3-yl]-2-bromo-6-methoxyphenoxy]-1-piperidin-1-ylethanone (PubChem CID 40732440) has the molecular formula C31H33BrN4O5 and a molecular weight of 621.53 g/mol. Its IUPAC name is 2-[4-[(3S)-5-acetyl-4-(3-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-3-yl]-2-bromo-6-methoxyphenoxy]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[(3S)-5-acetyl-4-(3-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-3-yl]-2-bromo-6-methoxyphenoxy]-1-piperidin-1-ylethanone
PubChem CID40732440
Molecular FormulaC31H33BrN4O5
Molecular Weight621.53 g/mol
Exact Mass620.16
IUPAC Name2-[4-[(3S)-5-acetyl-4-(3-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-3-yl]-2-bromo-6-methoxyphenoxy]-1-piperidin-1-ylethanone
SMILESCOc1cccc(N2C(C(C)=O)=NN(c3ccccc3)[C@H]2c2cc(Br)c(OCC(=O)N3CCCCC3)c(OC)c2)c1
InChIInChI=1S/C31H33BrN4O5/c1-21(37)30-33-36(23-11-6-4-7-12-23)31(35(30)24-13-10-14-25(19-24)39-2)22-17-26(32)29(27(18-22)40-3)41-20-28(38)34-15-8-5-9-16-34/h4,6-7,10-14,17-19,31H,5,8-9,15-16,20H2,1-3H3/t31-/m0/s1
InChIKeyCVHICGARAVLFLG-HKBQPEDESA-N
XLogP5.79
TPSA83.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.53
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[4-[(3S)-5-acetyl-4-(3-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-3-yl]-2-bromo-6-methoxyphenoxy]-1-piperidin-1-ylethanone with MolForge

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Related Compounds

1-[4-[4-[(3S)-5-acetyl-3-(4-ethoxyphenyl)-2-phenyl-3H-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]propan-1-one
CID 27235696
2-(3-methoxyphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone
CID 56698277
2-[2-[(1S)-1-hydroxyethyl]-5-methoxyphenoxy]-1-piperidin-1-ylethanone
CID 82002837
(2-oxo-2-piperidin-1-ylethyl) 3-bromo-4-ethoxy-5-methoxybenzoate
CID 55324785
2-[2-[[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 119128849
methyl 2-[(5E)-5-[[3-bromo-5-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19197863
1-(azepan-1-yl)-2-(3,5-dimethoxyphenoxy)ethanone
CID 112978566
(E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-1-piperidin-1-ylprop-2-en-1-one
CID 19191926
(3S)-1-[2-(2-methoxyphenoxy)acetyl]piperidine-3-carboxylic acid
CID 42257555
1-(1,4-diazepan-1-yl)-2-(3-methoxyphenoxy)ethanone;hydrochloride
CID 119414905
2-[2-(hydroxymethyl)-4-methoxyphenoxy]-1-pyrrolidin-1-ylethanone
CID 43268016
2-(2-methoxyphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone
CID 823385

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-5-acetyl-4-(3-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-3-yl]-2-bromo-6-methoxyphenoxy]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[4-[(3S)-5-acetyl-4-(3-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-3-yl]-2-bromo-6-methoxyphenoxy]-1-piperidin-1-ylethanone (CID 40732440) is 2-[4-[(3S)-5-acetyl-4-(3-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-3-yl]-2-bromo-6-methoxyphenoxy]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[4-[(3S)-5-acetyl-4-(3-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-3-yl]-2-bromo-6-methoxyphenoxy]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[4-[(3S)-5-acetyl-4-(3-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-3-yl]-2-bromo-6-methoxyphenoxy]-1-piperidin-1-ylethanone is COc1cccc(N2C(C(C)=O)=NN(c3ccccc3)[C@H]2c2cc(Br)c(OCC(=O)N3CCCCC3)c(OC)c2)c1.
What is the InChIKey of 2-[4-[(3S)-5-acetyl-4-(3-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-3-yl]-2-bromo-6-methoxyphenoxy]-1-piperidin-1-ylethanone?
The InChIKey is CVHICGARAVLFLG-HKBQPEDESA-N. The full InChI is InChI=1S/C31H33BrN4O5/c1-21(37)30-33-36(23-11-6-4-7-12-23)31(35(30)24-13-10-14-25(19-24)39-2)22-17-26(32)29(27(18-22)40-3)41-20-28(38)34-15-8-5-9-16-34/h4,6-7,10-14,17-19,31H,5,8-9,15-16,20H2,1-3H3/t31-/m0/s1.
What are the key properties of 2-[4-[(3S)-5-acetyl-4-(3-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-3-yl]-2-bromo-6-methoxyphenoxy]-1-piperidin-1-ylethanone?
2-[4-[(3S)-5-acetyl-4-(3-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-3-yl]-2-bromo-6-methoxyphenoxy]-1-piperidin-1-ylethanone has a molecular weight of 621.53 g/mol, XLogP of 5.79, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S)-5-acetyl-4-(3-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-3-yl]-2-bromo-6-methoxyphenoxy]-1-piperidin-1-ylethanone is sourced from PubChem (CID 40732440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).