3-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(4-bromo-2-fluorophenyl)propanamide

C21H21BrFN3O2 — CID 46402799

IUPAC3-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(4-bromo-2-fluorophenyl)propanamide
SMILESO=C(CCN1CCCC(c2nc3ccccc3o2)C1)Nc1ccc(Br)cc1F
InChIInChI=1S/C21H21BrFN3O2/c22-15-7-8-17(16(23)12-15)24-20(27)9-11-26-10-3-4-14(13-26)21-25-18-5-1-2-6-19(18)28-21/h1-2,5-8,12,14H,3-4,9-11,13H2,(H,24,27)
InChIKeyZXQCUWFCMHDYDM-UHFFFAOYSA-N
MW446.32 g/mol
LogP4.94
Rot. Bonds5

About 3-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(4-bromo-2-fluorophenyl)propanamide

3-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(4-bromo-2-fluorophenyl)propanamide (PubChem CID 46402799) has the molecular formula C21H21BrFN3O2 and a molecular weight of 446.32 g/mol. Its IUPAC name is 3-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(4-bromo-2-fluorophenyl)propanamide.

Molecular Properties

Compound Name3-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(4-bromo-2-fluorophenyl)propanamide
PubChem CID46402799
Molecular FormulaC21H21BrFN3O2
Molecular Weight446.32 g/mol
Exact Mass445.08
IUPAC Name3-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(4-bromo-2-fluorophenyl)propanamide
SMILESO=C(CCN1CCCC(c2nc3ccccc3o2)C1)Nc1ccc(Br)cc1F
InChIInChI=1S/C21H21BrFN3O2/c22-15-7-8-17(16(23)12-15)24-20(27)9-11-26-10-3-4-14(13-26)21-25-18-5-1-2-6-19(18)28-21/h1-2,5-8,12,14H,3-4,9-11,13H2,(H,24,27)
InChIKeyZXQCUWFCMHDYDM-UHFFFAOYSA-N
XLogP4.94
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.32
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(3-fluorophenyl)propanamide
CID 31990337
(4-bromo-2-fluorophenyl) (3S)-3-(1,3-benzoxazol-2-yl)piperidine-1-carboxylate
CID 99784934
3-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-bromo-2-fluorophenyl)propanamide
CID 23889489
3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(2-fluorophenyl)propanamide
CID 56525283
2-[1-(2-methoxyethyl)piperidin-3-yl]-1,3-benzoxazole
CID 86984025
2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(2-methoxydibenzofuran-3-yl)acetamide
CID 46402836
2-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(ethylcarbamoyl)acetamide
CID 31986183
methyl 3-[[(3S)-3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]amino]-4-fluorobenzoate
CID 94166013
2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 55680271
N-(4-bromo-2-fluorophenyl)-3-[4-(oxolan-3-yl)piperazin-1-yl]propanamide
CID 71846087
N-(2-fluorophenyl)-3-[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propanamide
CID 96542307
2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-[1-(4-chlorophenyl)ethyl]acetamide
CID 55680361

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(4-bromo-2-fluorophenyl)propanamide?
The IUPAC name of 3-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(4-bromo-2-fluorophenyl)propanamide (CID 46402799) is 3-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(4-bromo-2-fluorophenyl)propanamide.
What is the SMILES notation for 3-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(4-bromo-2-fluorophenyl)propanamide?
The canonical SMILES for 3-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(4-bromo-2-fluorophenyl)propanamide is O=C(CCN1CCCC(c2nc3ccccc3o2)C1)Nc1ccc(Br)cc1F.
What is the InChIKey of 3-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(4-bromo-2-fluorophenyl)propanamide?
The InChIKey is ZXQCUWFCMHDYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrFN3O2/c22-15-7-8-17(16(23)12-15)24-20(27)9-11-26-10-3-4-14(13-26)21-25-18-5-1-2-6-19(18)28-21/h1-2,5-8,12,14H,3-4,9-11,13H2,(H,24,27).
What are the key properties of 3-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(4-bromo-2-fluorophenyl)propanamide?
3-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(4-bromo-2-fluorophenyl)propanamide has a molecular weight of 446.32 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(4-bromo-2-fluorophenyl)propanamide is sourced from PubChem (CID 46402799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).