3-[3-[(3R,4S)-4-(4-bromophenoxy)-3-phenylpiperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole

C27H26BrFN2O2 — CID 70532414

IUPAC3-[3-[(3R,4S)-4-(4-bromophenoxy)-3-phenylpiperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole
SMILESFc1ccc2c(CCCN3CC[C@H](Oc4ccc(Br)cc4)[C@H](c4ccccc4)C3)noc2c1
InChIInChI=1S/C27H26BrFN2O2/c28-20-8-11-22(12-9-20)32-26-14-16-31(18-24(26)19-5-2-1-3-6-19)15-4-7-25-23-13-10-21(29)17-27(23)33-30-25/h1-3,5-6,8-13,17,24,26H,4,7,14-16,18H2/t24-,26-/m0/s1
InChIKeyDANKNGAZRJTKCU-AHWVRZQESA-N
MW509.42 g/mol
LogP6.60
Rot. Bonds7

About 3-[3-[(3R,4S)-4-(4-bromophenoxy)-3-phenylpiperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole

3-[3-[(3R,4S)-4-(4-bromophenoxy)-3-phenylpiperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole (PubChem CID 70532414) has the molecular formula C27H26BrFN2O2 and a molecular weight of 509.42 g/mol. Its IUPAC name is 3-[3-[(3R,4S)-4-(4-bromophenoxy)-3-phenylpiperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[3-[(3R,4S)-4-(4-bromophenoxy)-3-phenylpiperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole
PubChem CID70532414
Molecular FormulaC27H26BrFN2O2
Molecular Weight509.42 g/mol
Exact Mass508.12
IUPAC Name3-[3-[(3R,4S)-4-(4-bromophenoxy)-3-phenylpiperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole
SMILESFc1ccc2c(CCCN3CC[C@H](Oc4ccc(Br)cc4)[C@H](c4ccccc4)C3)noc2c1
InChIInChI=1S/C27H26BrFN2O2/c28-20-8-11-22(12-9-20)32-26-14-16-31(18-24(26)19-5-2-1-3-6-19)15-4-7-25-23-13-10-21(29)17-27(23)33-30-25/h1-3,5-6,8-13,17,24,26H,4,7,14-16,18H2/t24-,26-/m0/s1
InChIKeyDANKNGAZRJTKCU-AHWVRZQESA-N
XLogP6.60
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.42
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[3-[(3R,4S)-4-(4-bromophenoxy)-3-phenylpiperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole 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 3-[3-[(3R,4S)-4-(4-bromophenoxy)-3-phenylpiperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole?
The IUPAC name of 3-[3-[(3R,4S)-4-(4-bromophenoxy)-3-phenylpiperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole (CID 70532414) is 3-[3-[(3R,4S)-4-(4-bromophenoxy)-3-phenylpiperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole.
What is the SMILES notation for 3-[3-[(3R,4S)-4-(4-bromophenoxy)-3-phenylpiperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole?
The canonical SMILES for 3-[3-[(3R,4S)-4-(4-bromophenoxy)-3-phenylpiperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole is Fc1ccc2c(CCCN3CC[C@H](Oc4ccc(Br)cc4)[C@H](c4ccccc4)C3)noc2c1.
What is the InChIKey of 3-[3-[(3R,4S)-4-(4-bromophenoxy)-3-phenylpiperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole?
The InChIKey is DANKNGAZRJTKCU-AHWVRZQESA-N. The full InChI is InChI=1S/C27H26BrFN2O2/c28-20-8-11-22(12-9-20)32-26-14-16-31(18-24(26)19-5-2-1-3-6-19)15-4-7-25-23-13-10-21(29)17-27(23)33-30-25/h1-3,5-6,8-13,17,24,26H,4,7,14-16,18H2/t24-,26-/m0/s1.
What are the key properties of 3-[3-[(3R,4S)-4-(4-bromophenoxy)-3-phenylpiperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole?
3-[3-[(3R,4S)-4-(4-bromophenoxy)-3-phenylpiperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole has a molecular weight of 509.42 g/mol, XLogP of 6.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3R,4S)-4-(4-bromophenoxy)-3-phenylpiperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole is sourced from PubChem (CID 70532414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).