N-(4-bromo-2-fluorophenyl)-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide

C23H22BrFN4O2 — CID 90519545

IUPACN-(4-bromo-2-fluorophenyl)-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCOc1ccc(-c2cc(N3CCC(C(=O)Nc4ccc(Br)cc4F)CC3)ncn2)cc1
InChIInChI=1S/C23H22BrFN4O2/c1-31-18-5-2-15(3-6-18)21-13-22(27-14-26-21)29-10-8-16(9-11-29)23(30)28-20-7-4-17(24)12-19(20)25/h2-7,12-14,16H,8-11H2,1H3,(H,28,30)
InChIKeyCYMNTNPBJMKHEY-UHFFFAOYSA-N
MW485.36 g/mol
LogP4.91
Rot. Bonds5

About N-(4-bromo-2-fluorophenyl)-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide

N-(4-bromo-2-fluorophenyl)-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide (PubChem CID 90519545) has the molecular formula C23H22BrFN4O2 and a molecular weight of 485.36 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide
PubChem CID90519545
Molecular FormulaC23H22BrFN4O2
Molecular Weight485.36 g/mol
Exact Mass484.09
IUPAC NameN-(4-bromo-2-fluorophenyl)-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCOc1ccc(-c2cc(N3CCC(C(=O)Nc4ccc(Br)cc4F)CC3)ncn2)cc1
InChIInChI=1S/C23H22BrFN4O2/c1-31-18-5-2-15(3-6-18)21-13-22(27-14-26-21)29-10-8-16(9-11-29)23(30)28-20-7-4-17(24)12-19(20)25/h2-7,12-14,16H,8-11H2,1H3,(H,28,30)
InChIKeyCYMNTNPBJMKHEY-UHFFFAOYSA-N
XLogP4.91
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.36
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[6-(4-fluorophenyl)pyrimidin-4-yl]-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 53061970
1-[6-(4-methoxyphenyl)pyrimidin-4-yl]-N-(4-phenoxyphenyl)piperidine-4-carboxamide
CID 90519570
N-(4-bromo-2-fluorophenyl)-1-(6-phenylpyridazin-3-yl)piperidine-4-carboxamide
CID 30360960
N-(3,5-dimethoxyphenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-4-carboxamide
CID 53062028
N-(4-bromo-2-fluorophenyl)-4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 53010095
1-[6-(4-methoxyphenyl)pyrimidin-4-yl]-N-(2-methylpropyl)piperidine-4-carboxamide
CID 90519423
ethyl 4-[[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]benzoate
CID 90519480
N-(3-methoxyphenyl)-1-[6-(4-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 53062144
N-(3,5-dimethylphenyl)-1-[6-(4-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 53062142
1-[6-(4-fluorophenyl)pyrimidin-4-yl]-N-(4-methylphenyl)piperidine-4-carboxamide
CID 53061964
N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90519659
N-(4-bromo-2-fluorophenyl)-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 38095881

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide (CID 90519545) is N-(4-bromo-2-fluorophenyl)-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide is COc1ccc(-c2cc(N3CCC(C(=O)Nc4ccc(Br)cc4F)CC3)ncn2)cc1.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The InChIKey is CYMNTNPBJMKHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrFN4O2/c1-31-18-5-2-15(3-6-18)21-13-22(27-14-26-21)29-10-8-16(9-11-29)23(30)28-20-7-4-17(24)12-19(20)25/h2-7,12-14,16H,8-11H2,1H3,(H,28,30).
What are the key properties of N-(4-bromo-2-fluorophenyl)-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide?
N-(4-bromo-2-fluorophenyl)-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide has a molecular weight of 485.36 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 90519545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).