6-[4-(2-bromobenzoyl)piperazin-1-yl]-N-(3-imidazol-1-ylpropyl)pyridine-3-carboxamide;N-(3-phenylpropyl)-6-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide

C50H52BrF3N10O4 — CID 161340266

IUPAC6-[4-(2-bromobenzoyl)piperazin-1-yl]-N-(3-imidazol-1-ylpropyl)pyridine-3-carboxamide;N-(3-phenylpropyl)-6-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide
SMILESO=C(NCCCc1ccccc1)c1ccc(N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)nc1.O=C(NCCCn1ccnc1)c1ccc(N2CCN(C(=O)c3ccccc3Br)CC2)nc1
InChIInChI=1S/C27H27F3N4O2.C23H25BrN6O2/c28-27(29,30)23-11-8-21(9-12-23)26(36)34-17-15-33(16-18-34)24-13-10-22(19-32-24)25(35)31-14-4-7-20-5-2-1-3-6-20;24-20-5-2-1-4-19(20)23(32)30-14-12-29(13-15-30)21-7-6-18(16-27-21)22(31)26-8-3-10-28-11-9-25-17-28/h1-3,5-6,8-13,19H,4,7,14-18H2,(H,31,35);1-2,4-7,9,11,16-17H,3,8,10,12-15H2,(H,26,31)
InChIKeyVMOKWFYJSHSRIW-UHFFFAOYSA-N
MW993.93 g/mol
LogP7.25
Rot. Bonds14

About 6-[4-(2-bromobenzoyl)piperazin-1-yl]-N-(3-imidazol-1-ylpropyl)pyridine-3-carboxamide;N-(3-phenylpropyl)-6-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide

6-[4-(2-bromobenzoyl)piperazin-1-yl]-N-(3-imidazol-1-ylpropyl)pyridine-3-carboxamide;N-(3-phenylpropyl)-6-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide (PubChem CID 161340266) has the molecular formula C50H52BrF3N10O4 and a molecular weight of 993.93 g/mol. Its IUPAC name is 6-[4-(2-bromobenzoyl)piperazin-1-yl]-N-(3-imidazol-1-ylpropyl)pyridine-3-carboxamide;N-(3-phenylpropyl)-6-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-(2-bromobenzoyl)piperazin-1-yl]-N-(3-imidazol-1-ylpropyl)pyridine-3-carboxamide;N-(3-phenylpropyl)-6-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide
PubChem CID161340266
Molecular FormulaC50H52BrF3N10O4
Molecular Weight993.93 g/mol
Exact Mass992.33
IUPAC Name6-[4-(2-bromobenzoyl)piperazin-1-yl]-N-(3-imidazol-1-ylpropyl)pyridine-3-carboxamide;N-(3-phenylpropyl)-6-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide
SMILESO=C(NCCCc1ccccc1)c1ccc(N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)nc1.O=C(NCCCn1ccnc1)c1ccc(N2CCN(C(=O)c3ccccc3Br)CC2)nc1
InChIInChI=1S/C27H27F3N4O2.C23H25BrN6O2/c28-27(29,30)23-11-8-21(9-12-23)26(36)34-17-15-33(16-18-34)24-13-10-22(19-32-24)25(35)31-14-4-7-20-5-2-1-3-6-20;24-20-5-2-1-4-19(20)23(32)30-14-12-29(13-15-30)21-7-6-18(16-27-21)22(31)26-8-3-10-28-11-9-25-17-28/h1-3,5-6,8-13,19H,4,7,14-18H2,(H,31,35);1-2,4-7,9,11,16-17H,3,8,10,12-15H2,(H,26,31)
InChIKeyVMOKWFYJSHSRIW-UHFFFAOYSA-N
XLogP7.25
TPSA148.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.93
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[4-(2-bromobenzoyl)piperazin-1-yl]-N-(3-imidazol-1-ylpropyl)pyridine-3-carboxamide;N-(3-phenylpropyl)-6-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide with MolForge

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Related Compounds

5-bromo-2-(3-imidazol-1-ylpropylamino)-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 44530424
[3-(Imidazol-1-ylmethyl)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 119098947
N-[(1R)-1-[1-benzyl-4-(3-bromophenyl)imidazol-2-yl]-2-methylpropyl]-N-[3-[[5-(trifluoromethyl)pyridin-2-yl]amino]propyl]benzamide
CID 11693266
N-{cis-4-[1-[2'-Bromo-4'-(piperazin-1-ylmethyl)biphenyl-3-yl]-6-fluoro-2,4-dioxo-1,4-dihydropyrido[2,3-d]pyrimidin-3(2H)-yl]cyclohexyl}-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide
CID 57690102
2-[[4-(5-bromo-1-phenylpyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
CID 68167306
6-[4-[3-(3,4-difluorophenyl)propanoyl]piperazin-1-yl]-N-(3-imidazol-1-ylpropyl)pyridine-3-carboxamide
CID 68737416
N-(3-imidazol-1-ylpropyl)-6-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide
CID 68737896
N-(3-imidazol-1-ylpropyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide
CID 68739697
N-(3-imidazol-1-ylpropyl)-6-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide
CID 68741342
N-[1-(3,4-difluorophenyl)ethyl]-2-[1-(6-imidazol-1-ylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide
CID 69348273
N-[2-(3,4-difluorophenyl)ethyl]-2-[1-(6-imidazol-1-ylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide
CID 69348275
N-[4-[[2-[3-[2-bromo-4-(piperazin-1-ylmethyl)phenyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide
CID 70295386

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-bromobenzoyl)piperazin-1-yl]-N-(3-imidazol-1-ylpropyl)pyridine-3-carboxamide;N-(3-phenylpropyl)-6-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 6-[4-(2-bromobenzoyl)piperazin-1-yl]-N-(3-imidazol-1-ylpropyl)pyridine-3-carboxamide;N-(3-phenylpropyl)-6-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide (CID 161340266) is 6-[4-(2-bromobenzoyl)piperazin-1-yl]-N-(3-imidazol-1-ylpropyl)pyridine-3-carboxamide;N-(3-phenylpropyl)-6-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[4-(2-bromobenzoyl)piperazin-1-yl]-N-(3-imidazol-1-ylpropyl)pyridine-3-carboxamide;N-(3-phenylpropyl)-6-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-[4-(2-bromobenzoyl)piperazin-1-yl]-N-(3-imidazol-1-ylpropyl)pyridine-3-carboxamide;N-(3-phenylpropyl)-6-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide is O=C(NCCCc1ccccc1)c1ccc(N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)nc1.O=C(NCCCn1ccnc1)c1ccc(N2CCN(C(=O)c3ccccc3Br)CC2)nc1.
What is the InChIKey of 6-[4-(2-bromobenzoyl)piperazin-1-yl]-N-(3-imidazol-1-ylpropyl)pyridine-3-carboxamide;N-(3-phenylpropyl)-6-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide?
The InChIKey is VMOKWFYJSHSRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O2.C23H25BrN6O2/c28-27(29,30)23-11-8-21(9-12-23)26(36)34-17-15-33(16-18-34)24-13-10-22(19-32-24)25(35)31-14-4-7-20-5-2-1-3-6-20;24-20-5-2-1-4-19(20)23(32)30-14-12-29(13-15-30)21-7-6-18(16-27-21)22(31)26-8-3-10-28-11-9-25-17-28/h1-3,5-6,8-13,19H,4,7,14-18H2,(H,31,35);1-2,4-7,9,11,16-17H,3,8,10,12-15H2,(H,26,31).
What are the key properties of 6-[4-(2-bromobenzoyl)piperazin-1-yl]-N-(3-imidazol-1-ylpropyl)pyridine-3-carboxamide;N-(3-phenylpropyl)-6-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide?
6-[4-(2-bromobenzoyl)piperazin-1-yl]-N-(3-imidazol-1-ylpropyl)pyridine-3-carboxamide;N-(3-phenylpropyl)-6-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 993.93 g/mol, XLogP of 7.25, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-bromobenzoyl)piperazin-1-yl]-N-(3-imidazol-1-ylpropyl)pyridine-3-carboxamide;N-(3-phenylpropyl)-6-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 161340266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).