1-[(3S,4S)-4-(3-bromophenoxy)-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one

C25H33BrN4O3 — CID 110079638

IUPAC1-[(3S,4S)-4-(3-bromophenoxy)-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
SMILESCn1nccc1CCC(=O)N1CC[C@H](Oc2cccc(Br)c2)[C@@H](CC(=O)N2CCCCC2)C1
InChIInChI=1S/C25H33BrN4O3/c1-28-21(10-12-27-28)8-9-24(31)30-15-11-23(33-22-7-5-6-20(26)17-22)19(18-30)16-25(32)29-13-3-2-4-14-29/h5-7,10,12,17,19,23H,2-4,8-9,11,13-16,18H2,1H3/t19-,23-/m0/s1
InChIKeySAHOXAXIFATARM-CVDCTZTESA-N
MW517.47 g/mol
LogP3.81
Rot. Bonds7

About 1-[(3S,4S)-4-(3-bromophenoxy)-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one

1-[(3S,4S)-4-(3-bromophenoxy)-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one (PubChem CID 110079638) has the molecular formula C25H33BrN4O3 and a molecular weight of 517.47 g/mol. Its IUPAC name is 1-[(3S,4S)-4-(3-bromophenoxy)-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3S,4S)-4-(3-bromophenoxy)-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
PubChem CID110079638
Molecular FormulaC25H33BrN4O3
Molecular Weight517.47 g/mol
Exact Mass516.17
IUPAC Name1-[(3S,4S)-4-(3-bromophenoxy)-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
SMILESCn1nccc1CCC(=O)N1CC[C@H](Oc2cccc(Br)c2)[C@@H](CC(=O)N2CCCCC2)C1
InChIInChI=1S/C25H33BrN4O3/c1-28-21(10-12-27-28)8-9-24(31)30-15-11-23(33-22-7-5-6-20(26)17-22)19(18-30)16-25(32)29-13-3-2-4-14-29/h5-7,10,12,17,19,23H,2-4,8-9,11,13-16,18H2,1H3/t19-,23-/m0/s1
InChIKeySAHOXAXIFATARM-CVDCTZTESA-N
XLogP3.81
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.47
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S,4S)-4-(3-chlorophenoxy)-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
CID 110078837
2-[(3S,4S)-4-(3-bromophenoxy)-1-(2-methylpyrazole-3-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078300
2-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-bromophenoxy)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110079640
2-[(3S,4S)-4-(3-bromophenoxy)-1-(2-naphthalen-2-ylacetyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110079643
2-[(3S,4S)-4-(3-bromophenoxy)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110079662
2-[(3S,4S)-4-(3-bromophenoxy)-1-(pyrazine-2-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110079357
2-[(3S,4S)-4-(3-bromophenoxy)-1-[2-(4-methylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078290
2-[(3S,4S)-4-(3-bromophenoxy)-1-(1-methylimidazole-4-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078295
1-[3-oxo-3-[(3S,4S)-3-(2-oxo-2-piperidin-1-ylethyl)-4-phenoxypiperidin-1-yl]propyl]pyrrolidin-2-one
CID 110164646
1-[3-(3-chlorobenzoyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
CID 118762209
3-(1,5-dimethylpyrazol-4-yl)-1-[(3S,4S)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-phenoxypiperidin-1-yl]propan-1-one
CID 110078278
2-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-bromophenoxy)piperidin-3-yl]acetamide
CID 110079678

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-(3-bromophenoxy)-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one?
The IUPAC name of 1-[(3S,4S)-4-(3-bromophenoxy)-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one (CID 110079638) is 1-[(3S,4S)-4-(3-bromophenoxy)-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[(3S,4S)-4-(3-bromophenoxy)-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one?
The canonical SMILES for 1-[(3S,4S)-4-(3-bromophenoxy)-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one is Cn1nccc1CCC(=O)N1CC[C@H](Oc2cccc(Br)c2)[C@@H](CC(=O)N2CCCCC2)C1.
What is the InChIKey of 1-[(3S,4S)-4-(3-bromophenoxy)-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one?
The InChIKey is SAHOXAXIFATARM-CVDCTZTESA-N. The full InChI is InChI=1S/C25H33BrN4O3/c1-28-21(10-12-27-28)8-9-24(31)30-15-11-23(33-22-7-5-6-20(26)17-22)19(18-30)16-25(32)29-13-3-2-4-14-29/h5-7,10,12,17,19,23H,2-4,8-9,11,13-16,18H2,1H3/t19-,23-/m0/s1.
What are the key properties of 1-[(3S,4S)-4-(3-bromophenoxy)-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one?
1-[(3S,4S)-4-(3-bromophenoxy)-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one has a molecular weight of 517.47 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-(3-bromophenoxy)-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one is sourced from PubChem (CID 110079638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).