2-[(3S,4S)-4-(3-bromophenoxy)-1-[2-(4-methylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone

C23H29BrN4O4 — CID 110078290

IUPAC2-[(3S,4S)-4-(3-bromophenoxy)-1-[2-(4-methylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone
SMILESCc1cnn(CC(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(=O)N3CCOCC3)C2)c1
InChIInChI=1S/C23H29BrN4O4/c1-17-13-25-28(14-17)16-23(30)27-6-5-21(32-20-4-2-3-19(24)12-20)18(15-27)11-22(29)26-7-9-31-10-8-26/h2-4,12-14,18,21H,5-11,15-16H2,1H3/t18-,21-/m0/s1
InChIKeyOXTNIKJOVYRRBT-RXVVDRJESA-N
MW505.41 g/mol
LogP2.50
Rot. Bonds6

About 2-[(3S,4S)-4-(3-bromophenoxy)-1-[2-(4-methylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone

2-[(3S,4S)-4-(3-bromophenoxy)-1-[2-(4-methylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone (PubChem CID 110078290) has the molecular formula C23H29BrN4O4 and a molecular weight of 505.41 g/mol. Its IUPAC name is 2-[(3S,4S)-4-(3-bromophenoxy)-1-[2-(4-methylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[(3S,4S)-4-(3-bromophenoxy)-1-[2-(4-methylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone
PubChem CID110078290
Molecular FormulaC23H29BrN4O4
Molecular Weight505.41 g/mol
Exact Mass504.14
IUPAC Name2-[(3S,4S)-4-(3-bromophenoxy)-1-[2-(4-methylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone
SMILESCc1cnn(CC(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(=O)N3CCOCC3)C2)c1
InChIInChI=1S/C23H29BrN4O4/c1-17-13-25-28(14-17)16-23(30)27-6-5-21(32-20-4-2-3-19(24)12-20)18(15-27)11-22(29)26-7-9-31-10-8-26/h2-4,12-14,18,21H,5-11,15-16H2,1H3/t18-,21-/m0/s1
InChIKeyOXTNIKJOVYRRBT-RXVVDRJESA-N
XLogP2.50
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.41
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(3S,4S)-4-(3-bromophenoxy)-1-[2-(4-methylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-(3-bromophenoxy)-1-[2-(4-methylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[(3S,4S)-4-(3-bromophenoxy)-1-[2-(4-methylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone (CID 110078290) is 2-[(3S,4S)-4-(3-bromophenoxy)-1-[2-(4-methylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[(3S,4S)-4-(3-bromophenoxy)-1-[2-(4-methylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[(3S,4S)-4-(3-bromophenoxy)-1-[2-(4-methylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone is Cc1cnn(CC(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(=O)N3CCOCC3)C2)c1.
What is the InChIKey of 2-[(3S,4S)-4-(3-bromophenoxy)-1-[2-(4-methylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone?
The InChIKey is OXTNIKJOVYRRBT-RXVVDRJESA-N. The full InChI is InChI=1S/C23H29BrN4O4/c1-17-13-25-28(14-17)16-23(30)27-6-5-21(32-20-4-2-3-19(24)12-20)18(15-27)11-22(29)26-7-9-31-10-8-26/h2-4,12-14,18,21H,5-11,15-16H2,1H3/t18-,21-/m0/s1.
What are the key properties of 2-[(3S,4S)-4-(3-bromophenoxy)-1-[2-(4-methylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone?
2-[(3S,4S)-4-(3-bromophenoxy)-1-[2-(4-methylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone has a molecular weight of 505.41 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-(3-bromophenoxy)-1-[2-(4-methylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 110078290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).