(3S)-3-N-[2-(4-bromophenyl)-2-methylpropyl]-1-N-propan-2-ylpiperidine-1,3-dicarboxamide

C20H30BrN3O2 — CID 51950374

IUPAC(3S)-3-N-[2-(4-bromophenyl)-2-methylpropyl]-1-N-propan-2-ylpiperidine-1,3-dicarboxamide
SMILESCC(C)NC(=O)N1CCC[C@H](C(=O)NCC(C)(C)c2ccc(Br)cc2)C1
InChIInChI=1S/C20H30BrN3O2/c1-14(2)23-19(26)24-11-5-6-15(12-24)18(25)22-13-20(3,4)16-7-9-17(21)10-8-16/h7-10,14-15H,5-6,11-13H2,1-4H3,(H,22,25)(H,23,26)/t15-/m0/s1
InChIKeyZQFMNYQUBKHWSF-HNNXBMFYSA-N
MW424.38 g/mol
LogP3.67
Rot. Bonds5

About (3S)-3-N-[2-(4-bromophenyl)-2-methylpropyl]-1-N-propan-2-ylpiperidine-1,3-dicarboxamide

(3S)-3-N-[2-(4-bromophenyl)-2-methylpropyl]-1-N-propan-2-ylpiperidine-1,3-dicarboxamide (PubChem CID 51950374) has the molecular formula C20H30BrN3O2 and a molecular weight of 424.38 g/mol. Its IUPAC name is (3S)-3-N-[2-(4-bromophenyl)-2-methylpropyl]-1-N-propan-2-ylpiperidine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3S)-3-N-[2-(4-bromophenyl)-2-methylpropyl]-1-N-propan-2-ylpiperidine-1,3-dicarboxamide
PubChem CID51950374
Molecular FormulaC20H30BrN3O2
Molecular Weight424.38 g/mol
Exact Mass423.15
IUPAC Name(3S)-3-N-[2-(4-bromophenyl)-2-methylpropyl]-1-N-propan-2-ylpiperidine-1,3-dicarboxamide
SMILESCC(C)NC(=O)N1CCC[C@H](C(=O)NCC(C)(C)c2ccc(Br)cc2)C1
InChIInChI=1S/C20H30BrN3O2/c1-14(2)23-19(26)24-11-5-6-15(12-24)18(25)22-13-20(3,4)16-7-9-17(21)10-8-16/h7-10,14-15H,5-6,11-13H2,1-4H3,(H,22,25)(H,23,26)/t15-/m0/s1
InChIKeyZQFMNYQUBKHWSF-HNNXBMFYSA-N
XLogP3.67
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-N-[2-(4-bromophenyl)-2-methylpropyl]-1-N-propan-2-ylpiperidine-1,3-dicarboxamide?
The IUPAC name of (3S)-3-N-[2-(4-bromophenyl)-2-methylpropyl]-1-N-propan-2-ylpiperidine-1,3-dicarboxamide (CID 51950374) is (3S)-3-N-[2-(4-bromophenyl)-2-methylpropyl]-1-N-propan-2-ylpiperidine-1,3-dicarboxamide.
What is the SMILES notation for (3S)-3-N-[2-(4-bromophenyl)-2-methylpropyl]-1-N-propan-2-ylpiperidine-1,3-dicarboxamide?
The canonical SMILES for (3S)-3-N-[2-(4-bromophenyl)-2-methylpropyl]-1-N-propan-2-ylpiperidine-1,3-dicarboxamide is CC(C)NC(=O)N1CCC[C@H](C(=O)NCC(C)(C)c2ccc(Br)cc2)C1.
What is the InChIKey of (3S)-3-N-[2-(4-bromophenyl)-2-methylpropyl]-1-N-propan-2-ylpiperidine-1,3-dicarboxamide?
The InChIKey is ZQFMNYQUBKHWSF-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H30BrN3O2/c1-14(2)23-19(26)24-11-5-6-15(12-24)18(25)22-13-20(3,4)16-7-9-17(21)10-8-16/h7-10,14-15H,5-6,11-13H2,1-4H3,(H,22,25)(H,23,26)/t15-/m0/s1.
What are the key properties of (3S)-3-N-[2-(4-bromophenyl)-2-methylpropyl]-1-N-propan-2-ylpiperidine-1,3-dicarboxamide?
(3S)-3-N-[2-(4-bromophenyl)-2-methylpropyl]-1-N-propan-2-ylpiperidine-1,3-dicarboxamide has a molecular weight of 424.38 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-N-[2-(4-bromophenyl)-2-methylpropyl]-1-N-propan-2-ylpiperidine-1,3-dicarboxamide is sourced from PubChem (CID 51950374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).