N-(4-bromo-2-fluorophenyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide

C17H18BrFN4O — CID 53102113

IUPACN-(4-bromo-2-fluorophenyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide
SMILESCc1ccnc(N2CCC(C(=O)Nc3ccc(Br)cc3F)CC2)n1
InChIInChI=1S/C17H18BrFN4O/c1-11-4-7-20-17(21-11)23-8-5-12(6-9-23)16(24)22-15-3-2-13(18)10-14(15)19/h2-4,7,10,12H,5-6,8-9H2,1H3,(H,22,24)
InChIKeyRBOJVTSFTFMAFC-UHFFFAOYSA-N
MW393.26 g/mol
LogP3.54
Rot. Bonds3

About N-(4-bromo-2-fluorophenyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide

N-(4-bromo-2-fluorophenyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide (PubChem CID 53102113) has the molecular formula C17H18BrFN4O and a molecular weight of 393.26 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide
PubChem CID53102113
Molecular FormulaC17H18BrFN4O
Molecular Weight393.26 g/mol
Exact Mass392.06
IUPAC NameN-(4-bromo-2-fluorophenyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide
SMILESCc1ccnc(N2CCC(C(=O)Nc3ccc(Br)cc3F)CC2)n1
InChIInChI=1S/C17H18BrFN4O/c1-11-4-7-20-17(21-11)23-8-5-12(6-9-23)16(24)22-15-3-2-13(18)10-14(15)19/h2-4,7,10,12H,5-6,8-9H2,1H3,(H,22,24)
InChIKeyRBOJVTSFTFMAFC-UHFFFAOYSA-N
XLogP3.54
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.26
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide (CID 53102113) is N-(4-bromo-2-fluorophenyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide is Cc1ccnc(N2CCC(C(=O)Nc3ccc(Br)cc3F)CC2)n1.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide?
The InChIKey is RBOJVTSFTFMAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFN4O/c1-11-4-7-20-17(21-11)23-8-5-12(6-9-23)16(24)22-15-3-2-13(18)10-14(15)19/h2-4,7,10,12H,5-6,8-9H2,1H3,(H,22,24).
What are the key properties of N-(4-bromo-2-fluorophenyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide?
N-(4-bromo-2-fluorophenyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide has a molecular weight of 393.26 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 53102113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).