1-(3-cyano-3,3-diphenylpropyl)-4-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)piperidine-4-carboxamide

C27H34N4O — CID 71751696

IUPAC1-(3-cyano-3,3-diphenylpropyl)-4-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)piperidine-4-carboxamide
SMILES[2H]C1([2H])N(C2(C(N)=O)CCN(CCC(C#N)(c3ccccc3)c3ccccc3)CC2)C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C27H34N4O/c28-22-26(23-10-4-1-5-11-23,24-12-6-2-7-13-24)14-19-30-20-15-27(16-21-30,25(29)32)31-17-8-3-9-18-31/h1-2,4-7,10-13H,3,8-9,14-21H2,(H2,29,32)/i3D2,8D2,9D2,17D2,18D2
InChIKeyIHEHEFLXQFOQJO-BQJHTADZSA-N
MW440.66 g/mol
LogP3.69
Rot. Bonds7

About 1-(3-cyano-3,3-diphenylpropyl)-4-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)piperidine-4-carboxamide

1-(3-cyano-3,3-diphenylpropyl)-4-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)piperidine-4-carboxamide (PubChem CID 71751696) has the molecular formula C27H34N4O and a molecular weight of 440.66 g/mol. Its IUPAC name is 1-(3-cyano-3,3-diphenylpropyl)-4-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3-cyano-3,3-diphenylpropyl)-4-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)piperidine-4-carboxamide
PubChem CID71751696
Molecular FormulaC27H34N4O
Molecular Weight440.66 g/mol
Exact Mass440.34
IUPAC Name1-(3-cyano-3,3-diphenylpropyl)-4-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)piperidine-4-carboxamide
SMILES[2H]C1([2H])N(C2(C(N)=O)CCN(CCC(C#N)(c3ccccc3)c3ccccc3)CC2)C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C27H34N4O/c28-22-26(23-10-4-1-5-11-23,24-12-6-2-7-13-24)14-19-30-20-15-27(16-21-30,25(29)32)31-17-8-3-9-18-31/h1-2,4-7,10-13H,3,8-9,14-21H2,(H2,29,32)/i3D2,8D2,9D2,17D2,18D2
InChIKeyIHEHEFLXQFOQJO-BQJHTADZSA-N
XLogP3.69
TPSA73.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.66
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyano-3,3-diphenylpropyl)-4-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)piperidine-4-carboxamide?
The IUPAC name of 1-(3-cyano-3,3-diphenylpropyl)-4-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)piperidine-4-carboxamide (CID 71751696) is 1-(3-cyano-3,3-diphenylpropyl)-4-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(3-cyano-3,3-diphenylpropyl)-4-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-(3-cyano-3,3-diphenylpropyl)-4-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)piperidine-4-carboxamide is [2H]C1([2H])N(C2(C(N)=O)CCN(CCC(C#N)(c3ccccc3)c3ccccc3)CC2)C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H].
What is the InChIKey of 1-(3-cyano-3,3-diphenylpropyl)-4-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)piperidine-4-carboxamide?
The InChIKey is IHEHEFLXQFOQJO-BQJHTADZSA-N. The full InChI is InChI=1S/C27H34N4O/c28-22-26(23-10-4-1-5-11-23,24-12-6-2-7-13-24)14-19-30-20-15-27(16-21-30,25(29)32)31-17-8-3-9-18-31/h1-2,4-7,10-13H,3,8-9,14-21H2,(H2,29,32)/i3D2,8D2,9D2,17D2,18D2.
What are the key properties of 1-(3-cyano-3,3-diphenylpropyl)-4-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)piperidine-4-carboxamide?
1-(3-cyano-3,3-diphenylpropyl)-4-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)piperidine-4-carboxamide has a molecular weight of 440.66 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-3,3-diphenylpropyl)-4-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)piperidine-4-carboxamide is sourced from PubChem (CID 71751696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).