2-(4-bromo-3-fluorophenyl)-N-[4-[1-[6-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]phenyl]acetamide

C27H28BrFN4O2 — CID 171681693

IUPAC2-(4-bromo-3-fluorophenyl)-N-[4-[1-[6-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]phenyl]acetamide
SMILESCN(C)c1ccc(C(=O)N2CCC(c3ccc(NC(=O)Cc4ccc(Br)c(F)c4)cc3)CC2)cn1
InChIInChI=1S/C27H28BrFN4O2/c1-32(2)25-10-6-21(17-30-25)27(35)33-13-11-20(12-14-33)19-4-7-22(8-5-19)31-26(34)16-18-3-9-23(28)24(29)15-18/h3-10,15,17,20H,11-14,16H2,1-2H3,(H,31,34)
InChIKeyFSSVPLLUAKUMDY-UHFFFAOYSA-N
MW539.45 g/mol
LogP5.25
Rot. Bonds6

About 2-(4-bromo-3-fluorophenyl)-N-[4-[1-[6-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]phenyl]acetamide

2-(4-bromo-3-fluorophenyl)-N-[4-[1-[6-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]phenyl]acetamide (PubChem CID 171681693) has the molecular formula C27H28BrFN4O2 and a molecular weight of 539.45 g/mol. Its IUPAC name is 2-(4-bromo-3-fluorophenyl)-N-[4-[1-[6-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-3-fluorophenyl)-N-[4-[1-[6-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]phenyl]acetamide
PubChem CID171681693
Molecular FormulaC27H28BrFN4O2
Molecular Weight539.45 g/mol
Exact Mass538.14
IUPAC Name2-(4-bromo-3-fluorophenyl)-N-[4-[1-[6-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]phenyl]acetamide
SMILESCN(C)c1ccc(C(=O)N2CCC(c3ccc(NC(=O)Cc4ccc(Br)c(F)c4)cc3)CC2)cn1
InChIInChI=1S/C27H28BrFN4O2/c1-32(2)25-10-6-21(17-30-25)27(35)33-13-11-20(12-14-33)19-4-7-22(8-5-19)31-26(34)16-18-3-9-23(28)24(29)15-18/h3-10,15,17,20H,11-14,16H2,1-2H3,(H,31,34)
InChIKeyFSSVPLLUAKUMDY-UHFFFAOYSA-N
XLogP5.25
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.45
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-bromo-3-fluorophenyl)-N-[4-[1-[6-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-fluorophenyl)-N-[4-[1-[6-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]phenyl]acetamide?
The IUPAC name of 2-(4-bromo-3-fluorophenyl)-N-[4-[1-[6-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]phenyl]acetamide (CID 171681693) is 2-(4-bromo-3-fluorophenyl)-N-[4-[1-[6-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]phenyl]acetamide.
What is the SMILES notation for 2-(4-bromo-3-fluorophenyl)-N-[4-[1-[6-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]phenyl]acetamide?
The canonical SMILES for 2-(4-bromo-3-fluorophenyl)-N-[4-[1-[6-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]phenyl]acetamide is CN(C)c1ccc(C(=O)N2CCC(c3ccc(NC(=O)Cc4ccc(Br)c(F)c4)cc3)CC2)cn1.
What is the InChIKey of 2-(4-bromo-3-fluorophenyl)-N-[4-[1-[6-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]phenyl]acetamide?
The InChIKey is FSSVPLLUAKUMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrFN4O2/c1-32(2)25-10-6-21(17-30-25)27(35)33-13-11-20(12-14-33)19-4-7-22(8-5-19)31-26(34)16-18-3-9-23(28)24(29)15-18/h3-10,15,17,20H,11-14,16H2,1-2H3,(H,31,34).
What are the key properties of 2-(4-bromo-3-fluorophenyl)-N-[4-[1-[6-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]phenyl]acetamide?
2-(4-bromo-3-fluorophenyl)-N-[4-[1-[6-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]phenyl]acetamide has a molecular weight of 539.45 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-fluorophenyl)-N-[4-[1-[6-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]phenyl]acetamide is sourced from PubChem (CID 171681693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).