(3R)-N-[2-(4-bromophenyl)ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide

C19H23BrN4O — CID 90654571

IUPAC(3R)-N-[2-(4-bromophenyl)ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
SMILESCc1ccnc(N2CCC[C@@H](C(=O)NCCc3ccc(Br)cc3)C2)n1
InChIInChI=1S/C19H23BrN4O/c1-14-8-10-22-19(23-14)24-12-2-3-16(13-24)18(25)21-11-9-15-4-6-17(20)7-5-15/h4-8,10,16H,2-3,9,11-13H2,1H3,(H,21,25)/t16-/m1/s1
InChIKeyVMYVBOLZTKWEAS-MRXNPFEDSA-N
MW403.32 g/mol
LogP3.12
Rot. Bonds5

About (3R)-N-[2-(4-bromophenyl)ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide

(3R)-N-[2-(4-bromophenyl)ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide (PubChem CID 90654571) has the molecular formula C19H23BrN4O and a molecular weight of 403.32 g/mol. Its IUPAC name is (3R)-N-[2-(4-bromophenyl)ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-(4-bromophenyl)ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
PubChem CID90654571
Molecular FormulaC19H23BrN4O
Molecular Weight403.32 g/mol
Exact Mass402.11
IUPAC Name(3R)-N-[2-(4-bromophenyl)ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
SMILESCc1ccnc(N2CCC[C@@H](C(=O)NCCc3ccc(Br)cc3)C2)n1
InChIInChI=1S/C19H23BrN4O/c1-14-8-10-22-19(23-14)24-12-2-3-16(13-24)18(25)21-11-9-15-4-6-17(20)7-5-15/h4-8,10,16H,2-3,9,11-13H2,1H3,(H,21,25)/t16-/m1/s1
InChIKeyVMYVBOLZTKWEAS-MRXNPFEDSA-N
XLogP3.12
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-(4-bromophenyl)ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[2-(4-bromophenyl)ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide (CID 90654571) is (3R)-N-[2-(4-bromophenyl)ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[2-(4-bromophenyl)ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[2-(4-bromophenyl)ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide is Cc1ccnc(N2CCC[C@@H](C(=O)NCCc3ccc(Br)cc3)C2)n1.
What is the InChIKey of (3R)-N-[2-(4-bromophenyl)ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide?
The InChIKey is VMYVBOLZTKWEAS-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H23BrN4O/c1-14-8-10-22-19(23-14)24-12-2-3-16(13-24)18(25)21-11-9-15-4-6-17(20)7-5-15/h4-8,10,16H,2-3,9,11-13H2,1H3,(H,21,25)/t16-/m1/s1.
What are the key properties of (3R)-N-[2-(4-bromophenyl)ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide?
(3R)-N-[2-(4-bromophenyl)ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide has a molecular weight of 403.32 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-(4-bromophenyl)ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 90654571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).