N-[4-[1-[3-(3-bromo-4-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-3-methoxy-1-methylpyrazole-5-carboxamide

C26H28BrFN4O3 — CID 171685253

IUPACN-[4-[1-[3-(3-bromo-4-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-3-methoxy-1-methylpyrazole-5-carboxamide
SMILESCOc1cc(C(=O)Nc2ccc(C3CCN(C(=O)CCc4ccc(F)c(Br)c4)CC3)cc2)n(C)n1
InChIInChI=1S/C26H28BrFN4O3/c1-31-23(16-24(30-31)35-2)26(34)29-20-7-5-18(6-8-20)19-11-13-32(14-12-19)25(33)10-4-17-3-9-22(28)21(27)15-17/h3,5-9,15-16,19H,4,10-14H2,1-2H3,(H,29,34)
InChIKeyOBKGXXHDRKNHNT-UHFFFAOYSA-N
MW543.44 g/mol
LogP4.92
Rot. Bonds7

About N-[4-[1-[3-(3-bromo-4-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-3-methoxy-1-methylpyrazole-5-carboxamide

N-[4-[1-[3-(3-bromo-4-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-3-methoxy-1-methylpyrazole-5-carboxamide (PubChem CID 171685253) has the molecular formula C26H28BrFN4O3 and a molecular weight of 543.44 g/mol. Its IUPAC name is N-[4-[1-[3-(3-bromo-4-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-3-methoxy-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[1-[3-(3-bromo-4-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-3-methoxy-1-methylpyrazole-5-carboxamide
PubChem CID171685253
Molecular FormulaC26H28BrFN4O3
Molecular Weight543.44 g/mol
Exact Mass542.13
IUPAC NameN-[4-[1-[3-(3-bromo-4-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-3-methoxy-1-methylpyrazole-5-carboxamide
SMILESCOc1cc(C(=O)Nc2ccc(C3CCN(C(=O)CCc4ccc(F)c(Br)c4)CC3)cc2)n(C)n1
InChIInChI=1S/C26H28BrFN4O3/c1-31-23(16-24(30-31)35-2)26(34)29-20-7-5-18(6-8-20)19-11-13-32(14-12-19)25(33)10-4-17-3-9-22(28)21(27)15-17/h3,5-9,15-16,19H,4,10-14H2,1-2H3,(H,29,34)
InChIKeyOBKGXXHDRKNHNT-UHFFFAOYSA-N
XLogP4.92
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.44
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-4-fluoro-1,3-dimethylpyrazole-5-carboxamide
CID 171684799
3-(3-bromo-4-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43417277
N-[4-[1-[3-(2-fluoro-4-methoxyphenyl)propanoyl]piperidin-4-yl]phenyl]-4-methyl-5-nitropyridine-2-carboxamide
CID 171685130
N-[4-[1-[3-(3-bromo-2-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-2-(dimethylamino)-1,3-oxazole-5-carboxamide
CID 171683857
1-[4-(4-methoxyphenyl)piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 136529409
3-(3-bromo-4-methoxyphenyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
CID 55574208
1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid
CID 75405723
N-[4-[1-(2,6-difluoro-4-methoxybenzoyl)piperidin-4-yl]phenyl]-3-(6-methoxy-2-pyridinyl)propanamide
CID 171683561
N-[4-[1-[2-(6-chloro-2-fluoro-3-methoxyphenyl)acetyl]piperidin-4-yl]phenyl]-2-ethyl-5-methylpyrazole-3-carboxamide
CID 171681827
1-(4-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 119373451
N'-(4-fluorophenyl)-N-[4-[1-[2-(4-methoxy-3-methylphenyl)acetyl]piperidin-4-yl]phenyl]propanediamide
CID 171678318
1-(4-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)propan-1-one;hydrochloride
CID 119373450

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[3-(3-bromo-4-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-3-methoxy-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-[4-[1-[3-(3-bromo-4-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-3-methoxy-1-methylpyrazole-5-carboxamide (CID 171685253) is N-[4-[1-[3-(3-bromo-4-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-3-methoxy-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[4-[1-[3-(3-bromo-4-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-3-methoxy-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[4-[1-[3-(3-bromo-4-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-3-methoxy-1-methylpyrazole-5-carboxamide is COc1cc(C(=O)Nc2ccc(C3CCN(C(=O)CCc4ccc(F)c(Br)c4)CC3)cc2)n(C)n1.
What is the InChIKey of N-[4-[1-[3-(3-bromo-4-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-3-methoxy-1-methylpyrazole-5-carboxamide?
The InChIKey is OBKGXXHDRKNHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrFN4O3/c1-31-23(16-24(30-31)35-2)26(34)29-20-7-5-18(6-8-20)19-11-13-32(14-12-19)25(33)10-4-17-3-9-22(28)21(27)15-17/h3,5-9,15-16,19H,4,10-14H2,1-2H3,(H,29,34).
What are the key properties of N-[4-[1-[3-(3-bromo-4-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-3-methoxy-1-methylpyrazole-5-carboxamide?
N-[4-[1-[3-(3-bromo-4-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-3-methoxy-1-methylpyrazole-5-carboxamide has a molecular weight of 543.44 g/mol, XLogP of 4.92, 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-4-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-3-methoxy-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 171685253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).