2-[(3S,4S)-4-(3-bromophenoxy)-1-(2-naphthalen-2-ylacetyl)piperidin-3-yl]-1-piperidin-1-ylethanone

C30H33BrN2O3 — CID 110079643

IUPAC2-[(3S,4S)-4-(3-bromophenoxy)-1-(2-naphthalen-2-ylacetyl)piperidin-3-yl]-1-piperidin-1-ylethanone
SMILESO=C(C[C@H]1CN(C(=O)Cc2ccc3ccccc3c2)CC[C@@H]1Oc1cccc(Br)c1)N1CCCCC1
InChIInChI=1S/C30H33BrN2O3/c31-26-9-6-10-27(20-26)36-28-13-16-33(21-25(28)19-30(35)32-14-4-1-5-15-32)29(34)18-22-11-12-23-7-2-3-8-24(23)17-22/h2-3,6-12,17,20,25,28H,1,4-5,13-16,18-19,21H2/t25-,28-/m0/s1
InChIKeyZWLBGYSDEDWFKJ-LSYYVWMOSA-N
MW549.51 g/mol
LogP5.84
Rot. Bonds6

About 2-[(3S,4S)-4-(3-bromophenoxy)-1-(2-naphthalen-2-ylacetyl)piperidin-3-yl]-1-piperidin-1-ylethanone

2-[(3S,4S)-4-(3-bromophenoxy)-1-(2-naphthalen-2-ylacetyl)piperidin-3-yl]-1-piperidin-1-ylethanone (PubChem CID 110079643) has the molecular formula C30H33BrN2O3 and a molecular weight of 549.51 g/mol. Its IUPAC name is 2-[(3S,4S)-4-(3-bromophenoxy)-1-(2-naphthalen-2-ylacetyl)piperidin-3-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(3S,4S)-4-(3-bromophenoxy)-1-(2-naphthalen-2-ylacetyl)piperidin-3-yl]-1-piperidin-1-ylethanone
PubChem CID110079643
Molecular FormulaC30H33BrN2O3
Molecular Weight549.51 g/mol
Exact Mass548.17
IUPAC Name2-[(3S,4S)-4-(3-bromophenoxy)-1-(2-naphthalen-2-ylacetyl)piperidin-3-yl]-1-piperidin-1-ylethanone
SMILESO=C(C[C@H]1CN(C(=O)Cc2ccc3ccccc3c2)CC[C@@H]1Oc1cccc(Br)c1)N1CCCCC1
InChIInChI=1S/C30H33BrN2O3/c31-26-9-6-10-27(20-26)36-28-13-16-33(21-25(28)19-30(35)32-14-4-1-5-15-32)29(34)18-22-11-12-23-7-2-3-8-24(23)17-22/h2-3,6-12,17,20,25,28H,1,4-5,13-16,18-19,21H2/t25-,28-/m0/s1
InChIKeyZWLBGYSDEDWFKJ-LSYYVWMOSA-N
XLogP5.84
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.51
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(3S,4S)-4-(3-bromophenoxy)-1-(2-naphthalen-2-ylacetyl)piperidin-3-yl]-1-piperidin-1-ylethanone with MolForge

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Related Compounds

2-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-bromophenoxy)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110079640
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
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
1-[3-(bromomethyl)piperidin-1-yl]-2-naphthalen-2-ylethanone
CID 80659130
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
1-(3-hydroxypiperidin-1-yl)-2-naphthalen-2-ylethanone
CID 43391540
2-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-bromophenoxy)piperidin-3-yl]acetamide
CID 110079678
2-[(3S,4S)-4-(3-chlorophenoxy)-1-(oxane-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110078891
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-(2-methylpyrazole-3-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078300
2-[(3S,4S)-4-(3-bromophenoxy)-1-(pyrazine-2-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110079357
1-[3-oxo-3-[(3S,4S)-3-(2-oxo-2-piperidin-1-ylethyl)-4-phenoxypiperidin-1-yl]propyl]pyrrolidin-2-one
CID 110164646

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-(3-bromophenoxy)-1-(2-naphthalen-2-ylacetyl)piperidin-3-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(3S,4S)-4-(3-bromophenoxy)-1-(2-naphthalen-2-ylacetyl)piperidin-3-yl]-1-piperidin-1-ylethanone (CID 110079643) is 2-[(3S,4S)-4-(3-bromophenoxy)-1-(2-naphthalen-2-ylacetyl)piperidin-3-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(3S,4S)-4-(3-bromophenoxy)-1-(2-naphthalen-2-ylacetyl)piperidin-3-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(3S,4S)-4-(3-bromophenoxy)-1-(2-naphthalen-2-ylacetyl)piperidin-3-yl]-1-piperidin-1-ylethanone is O=C(C[C@H]1CN(C(=O)Cc2ccc3ccccc3c2)CC[C@@H]1Oc1cccc(Br)c1)N1CCCCC1.
What is the InChIKey of 2-[(3S,4S)-4-(3-bromophenoxy)-1-(2-naphthalen-2-ylacetyl)piperidin-3-yl]-1-piperidin-1-ylethanone?
The InChIKey is ZWLBGYSDEDWFKJ-LSYYVWMOSA-N. The full InChI is InChI=1S/C30H33BrN2O3/c31-26-9-6-10-27(20-26)36-28-13-16-33(21-25(28)19-30(35)32-14-4-1-5-15-32)29(34)18-22-11-12-23-7-2-3-8-24(23)17-22/h2-3,6-12,17,20,25,28H,1,4-5,13-16,18-19,21H2/t25-,28-/m0/s1.
What are the key properties of 2-[(3S,4S)-4-(3-bromophenoxy)-1-(2-naphthalen-2-ylacetyl)piperidin-3-yl]-1-piperidin-1-ylethanone?
2-[(3S,4S)-4-(3-bromophenoxy)-1-(2-naphthalen-2-ylacetyl)piperidin-3-yl]-1-piperidin-1-ylethanone has a molecular weight of 549.51 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-(3-bromophenoxy)-1-(2-naphthalen-2-ylacetyl)piperidin-3-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 110079643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).