N-[4-[1-[3-(3-bromo-2-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-2-(dimethylamino)-1,3-oxazole-5-carboxamide

C26H28BrFN4O3 — CID 171683857

IUPACN-[4-[1-[3-(3-bromo-2-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-2-(dimethylamino)-1,3-oxazole-5-carboxamide
SMILESCN(C)c1ncc(C(=O)Nc2ccc(C3CCN(C(=O)CCc4cccc(Br)c4F)CC3)cc2)o1
InChIInChI=1S/C26H28BrFN4O3/c1-31(2)26-29-16-22(35-26)25(34)30-20-9-6-17(7-10-20)18-12-14-32(15-13-18)23(33)11-8-19-4-3-5-21(27)24(19)28/h3-7,9-10,16,18H,8,11-15H2,1-2H3,(H,30,34)
InChIKeyKRUMMOAKUNARNO-UHFFFAOYSA-N
MW543.44 g/mol
LogP5.23
Rot. Bonds7

About N-[4-[1-[3-(3-bromo-2-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-2-(dimethylamino)-1,3-oxazole-5-carboxamide

N-[4-[1-[3-(3-bromo-2-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-2-(dimethylamino)-1,3-oxazole-5-carboxamide (PubChem CID 171683857) has the molecular formula C26H28BrFN4O3 and a molecular weight of 543.44 g/mol. Its IUPAC name is N-[4-[1-[3-(3-bromo-2-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-2-(dimethylamino)-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[1-[3-(3-bromo-2-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-2-(dimethylamino)-1,3-oxazole-5-carboxamide
PubChem CID171683857
Molecular FormulaC26H28BrFN4O3
Molecular Weight543.44 g/mol
Exact Mass542.13
IUPAC NameN-[4-[1-[3-(3-bromo-2-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-2-(dimethylamino)-1,3-oxazole-5-carboxamide
SMILESCN(C)c1ncc(C(=O)Nc2ccc(C3CCN(C(=O)CCc4cccc(Br)c4F)CC3)cc2)o1
InChIInChI=1S/C26H28BrFN4O3/c1-31(2)26-29-16-22(35-26)25(34)30-20-9-6-17(7-10-20)18-12-14-32(15-13-18)23(33)11-8-19-4-3-5-21(27)24(19)28/h3-7,9-10,16,18H,8,11-15H2,1-2H3,(H,30,34)
InChIKeyKRUMMOAKUNARNO-UHFFFAOYSA-N
XLogP5.23
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.44
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-bromo-2-fluorophenyl)-N-[4-[1-(3-pyridin-4-ylimidazole-4-carbonyl)piperidin-4-yl]phenyl]propanamide
CID 171681348
N-[4-[1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-4-fluoro-1,3-dimethylpyrazole-5-carboxamide
CID 171684799
2-chloro-N-[4-[1-[2-(dimethylamino)-1,3-oxazole-5-carbonyl]piperidin-4-yl]phenyl]-6,7-difluoroquinoline-3-carboxamide
CID 171685262
3-(2-chlorophenyl)-N-[4-[1-[2-(dimethylamino)-1,3-oxazole-5-carbonyl]piperidin-4-yl]phenyl]-1H-pyrazole-5-carboxamide
CID 171683737
N-[4-[1-[3-(3-bromo-4-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-3-methoxy-1-methylpyrazole-5-carboxamide
CID 171685253
N-[4-[1-[3-(2-fluoro-4-methoxyphenyl)propanoyl]piperidin-4-yl]phenyl]-4-methyl-5-nitropyridine-2-carboxamide
CID 171685130
3-methoxy-N-[4-[1-[3-[5-(trifluoromethyl)-2-pyridinyl]propanoyl]piperidin-4-yl]phenyl]thiophene-2-carboxamide
CID 171684363
3-(2,3-difluorophenyl)-1-[4-(methylamino)piperidin-1-yl]propan-1-one
CID 119560045
3-(2-bromophenyl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119647509
N-[4-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]phenyl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide
CID 171683216
methyl 4-[2-[4-[1-[2-(2,3-difluorophenyl)acetyl]piperidin-4-yl]anilino]-2-oxoethoxy]benzoate
CID 171683477
N-[4-[1-(3-ethoxy-2,4,5-trifluorobenzoyl)piperidin-4-yl]phenyl]-3-(2-methyl-3-pyridinyl)propanamide
CID 171685778

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[3-(3-bromo-2-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-2-(dimethylamino)-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[4-[1-[3-(3-bromo-2-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-2-(dimethylamino)-1,3-oxazole-5-carboxamide (CID 171683857) is N-[4-[1-[3-(3-bromo-2-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-2-(dimethylamino)-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[4-[1-[3-(3-bromo-2-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-2-(dimethylamino)-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[4-[1-[3-(3-bromo-2-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-2-(dimethylamino)-1,3-oxazole-5-carboxamide is CN(C)c1ncc(C(=O)Nc2ccc(C3CCN(C(=O)CCc4cccc(Br)c4F)CC3)cc2)o1.
What is the InChIKey of N-[4-[1-[3-(3-bromo-2-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-2-(dimethylamino)-1,3-oxazole-5-carboxamide?
The InChIKey is KRUMMOAKUNARNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrFN4O3/c1-31(2)26-29-16-22(35-26)25(34)30-20-9-6-17(7-10-20)18-12-14-32(15-13-18)23(33)11-8-19-4-3-5-21(27)24(19)28/h3-7,9-10,16,18H,8,11-15H2,1-2H3,(H,30,34).
What are the key properties of N-[4-[1-[3-(3-bromo-2-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-2-(dimethylamino)-1,3-oxazole-5-carboxamide?
N-[4-[1-[3-(3-bromo-2-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-2-(dimethylamino)-1,3-oxazole-5-carboxamide has a molecular weight of 543.44 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[3-(3-bromo-2-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-2-(dimethylamino)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 171683857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).