bis((3-chloro-4-fluorophenyl)-[2,2-dideuterio-4-[1,1-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone);bis((3-chloro-4-fluorophenyl)-[2,2-dideuterio-4-[3,3-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone);(3-chloro-4-fluorophenyl)-[3,3-dideuterio-4-[1,1-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone;(3-chloro-4-fluorophenyl)-[3,3-dideuterio-4-[3,3-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone;(3-chloro-4-fluorophenyl)-[4-fluoro-4-[1,1,3,3-tetradeuterio-3-(5-methylpyrimidin-2-yl)propyl]piperidin-1-yl]methanone

C140H154Cl7F14N21O7 — CID 159285859

IUPACbis((3-chloro-4-fluorophenyl)-[2,2-dideuterio-4-[1,1-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone);bis((3-chloro-4-fluorophenyl)-[2,2-dideuterio-4-[3,3-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone);(3-chloro-4-fluorophenyl)-[3,3-dideuterio-4-[1,1-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone;(3-chloro-4-fluorophenyl)-[3,3-dideuterio-4-[3,3-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone;(3-chloro-4-fluorophenyl)-[4-fluoro-4-[1,1,3,3-tetradeuterio-3-(5-methylpyrimidin-2-yl)propyl]piperidin-1-yl]methanone
SMILES[2H]C([2H])(CC([2H])([2H])C1(F)CCN(C(=O)c2ccc(F)c(Cl)c2)CC1)c1ncc(C)cn1.[2H]C([2H])(CCC1(F)CCN(C(=O)c2ccc(F)c(Cl)c2)C([2H])([2H])C1)c1ncc(C)cn1.[2H]C([2H])(CCC1(F)CCN(C(=O)c2ccc(F)c(Cl)c2)C([2H])([2H])C1)c1ncc(C)cn1.[2H]C([2H])(CCC1(F)CCN(C(=O)c2ccc(F)c(Cl)c2)CC1([2H])[2H])c1ncc(C)cn1.[2H]C([2H])(CCc1ncc(C)cn1)C1(F)CCN(C(=O)c2ccc(F)c(Cl)c2)CC1([2H])[2H].[2H]C1([2H])CC(F)(C([2H])([2H])CCc2ncc(C)cn2)CCN1C(=O)c1ccc(F)c(Cl)c1.[2H]C1([2H])CC(F)(C([2H])([2H])CCc2ncc(C)cn2)CCN1C(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/7C20H22ClF2N3O/c7*1-14-12-24-18(25-13-14)3-2-6-20(23)7-9-26(10-8-20)19(27)15-4-5-17(22)16(21)11-15/h7*4-5,11-13H,2-3,6-10H2,1H3/i2*6D2,9D2;6D2,7D2;2*3D2,9D2;3D2,7D2;3D2,6D2
InChIKeyKZMQBLRHWQFRNT-HGRMNSANSA-N
MW2785.23 g/mol
LogP31.81
Rot. Bonds35

About bis((3-chloro-4-fluorophenyl)-[2,2-dideuterio-4-[1,1-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone);bis((3-chloro-4-fluorophenyl)-[2,2-dideuterio-4-[3,3-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone);(3-chloro-4-fluorophenyl)-[3,3-dideuterio-4-[1,1-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone;(3-chloro-4-fluorophenyl)-[3,3-dideuterio-4-[3,3-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone;(3-chloro-4-fluorophenyl)-[4-fluoro-4-[1,1,3,3-tetradeuterio-3-(5-methylpyrimidin-2-yl)propyl]piperidin-1-yl]methanone

bis((3-chloro-4-fluorophenyl)-[2,2-dideuterio-4-[1,1-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone);bis((3-chloro-4-fluorophenyl)-[2,2-dideuterio-4-[3,3-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone);(3-chloro-4-fluorophenyl)-[3,3-dideuterio-4-[1,1-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone;(3-chloro-4-fluorophenyl)-[3,3-dideuterio-4-[3,3-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone;(3-chloro-4-fluorophenyl)-[4-fluoro-4-[1,1,3,3-tetradeuterio-3-(5-methylpyrimidin-2-yl)propyl]piperidin-1-yl]methanone (PubChem CID 159285859) has the molecular formula C140H154Cl7F14N21O7 and a molecular weight of 2785.23 g/mol. Its IUPAC name is bis((3-chloro-4-fluorophenyl)-[2,2-dideuterio-4-[1,1-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone);bis((3-chloro-4-fluorophenyl)-[2,2-dideuterio-4-[3,3-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone);(3-chloro-4-fluorophenyl)-[3,3-dideuterio-4-[1,1-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone;(3-chloro-4-fluorophenyl)-[3,3-dideuterio-4-[3,3-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone;(3-chloro-4-fluorophenyl)-[4-fluoro-4-[1,1,3,3-tetradeuterio-3-(5-methylpyrimidin-2-yl)propyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Namebis((3-chloro-4-fluorophenyl)-[2,2-dideuterio-4-[1,1-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone);bis((3-chloro-4-fluorophenyl)-[2,2-dideuterio-4-[3,3-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone);(3-chloro-4-fluorophenyl)-[3,3-dideuterio-4-[1,1-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone;(3-chloro-4-fluorophenyl)-[3,3-dideuterio-4-[3,3-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone;(3-chloro-4-fluorophenyl)-[4-fluoro-4-[1,1,3,3-tetradeuterio-3-(5-methylpyrimidin-2-yl)propyl]piperidin-1-yl]methanone
PubChem CID159285859
Molecular FormulaC140H154Cl7F14N21O7
Molecular Weight2785.23 g/mol
Exact Mass2780.17
IUPAC Namebis((3-chloro-4-fluorophenyl)-[2,2-dideuterio-4-[1,1-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone);bis((3-chloro-4-fluorophenyl)-[2,2-dideuterio-4-[3,3-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone);(3-chloro-4-fluorophenyl)-[3,3-dideuterio-4-[1,1-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone;(3-chloro-4-fluorophenyl)-[3,3-dideuterio-4-[3,3-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone;(3-chloro-4-fluorophenyl)-[4-fluoro-4-[1,1,3,3-tetradeuterio-3-(5-methylpyrimidin-2-yl)propyl]piperidin-1-yl]methanone
SMILES[2H]C([2H])(CC([2H])([2H])C1(F)CCN(C(=O)c2ccc(F)c(Cl)c2)CC1)c1ncc(C)cn1.[2H]C([2H])(CCC1(F)CCN(C(=O)c2ccc(F)c(Cl)c2)C([2H])([2H])C1)c1ncc(C)cn1.[2H]C([2H])(CCC1(F)CCN(C(=O)c2ccc(F)c(Cl)c2)C([2H])([2H])C1)c1ncc(C)cn1.[2H]C([2H])(CCC1(F)CCN(C(=O)c2ccc(F)c(Cl)c2)CC1([2H])[2H])c1ncc(C)cn1.[2H]C([2H])(CCc1ncc(C)cn1)C1(F)CCN(C(=O)c2ccc(F)c(Cl)c2)CC1([2H])[2H].[2H]C1([2H])CC(F)(C([2H])([2H])CCc2ncc(C)cn2)CCN1C(=O)c1ccc(F)c(Cl)c1.[2H]C1([2H])CC(F)(C([2H])([2H])CCc2ncc(C)cn2)CCN1C(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/7C20H22ClF2N3O/c7*1-14-12-24-18(25-13-14)3-2-6-20(23)7-9-26(10-8-20)19(27)15-4-5-17(22)16(21)11-15/h7*4-5,11-13H,2-3,6-10H2,1H3/i2*6D2,9D2;6D2,7D2;2*3D2,9D2;3D2,7D2;3D2,6D2
InChIKeyKZMQBLRHWQFRNT-HGRMNSANSA-N
XLogP31.81
TPSA322.63 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds35
Heavy Atoms189
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002785.23
LogP ≤ 531.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Analyze bis((3-chloro-4-fluorophenyl)-[2,2-dideuterio-4-[1,1-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone);bis((3-chloro-4-fluorophenyl)-[2,2-dideuterio-4-[3,3-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone);(3-chloro-4-fluorophenyl)-[3,3-dideuterio-4-[1,1-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone;(3-chloro-4-fluorophenyl)-[3,3-dideuterio-4-[3,3-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone;(3-chloro-4-fluorophenyl)-[4-fluoro-4-[1,1,3,3-tetradeuterio-3-(5-methylpyrimidin-2-yl)propyl]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis((3-chloro-4-fluorophenyl)-[2,2-dideuterio-4-[1,1-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone);bis((3-chloro-4-fluorophenyl)-[2,2-dideuterio-4-[3,3-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone);(3-chloro-4-fluorophenyl)-[3,3-dideuterio-4-[1,1-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone;(3-chloro-4-fluorophenyl)-[3,3-dideuterio-4-[3,3-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone;(3-chloro-4-fluorophenyl)-[4-fluoro-4-[1,1,3,3-tetradeuterio-3-(5-methylpyrimidin-2-yl)propyl]piperidin-1-yl]methanone?
The IUPAC name of bis((3-chloro-4-fluorophenyl)-[2,2-dideuterio-4-[1,1-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone);bis((3-chloro-4-fluorophenyl)-[2,2-dideuterio-4-[3,3-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone);(3-chloro-4-fluorophenyl)-[3,3-dideuterio-4-[1,1-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone;(3-chloro-4-fluorophenyl)-[3,3-dideuterio-4-[3,3-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone;(3-chloro-4-fluorophenyl)-[4-fluoro-4-[1,1,3,3-tetradeuterio-3-(5-methylpyrimidin-2-yl)propyl]piperidin-1-yl]methanone (CID 159285859) is bis((3-chloro-4-fluorophenyl)-[2,2-dideuterio-4-[1,1-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone);bis((3-chloro-4-fluorophenyl)-[2,2-dideuterio-4-[3,3-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone);(3-chloro-4-fluorophenyl)-[3,3-dideuterio-4-[1,1-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone;(3-chloro-4-fluorophenyl)-[3,3-dideuterio-4-[3,3-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone;(3-chloro-4-fluorophenyl)-[4-fluoro-4-[1,1,3,3-tetradeuterio-3-(5-methylpyrimidin-2-yl)propyl]piperidin-1-yl]methanone.
What is the SMILES notation for bis((3-chloro-4-fluorophenyl)-[2,2-dideuterio-4-[1,1-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone);bis((3-chloro-4-fluorophenyl)-[2,2-dideuterio-4-[3,3-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone);(3-chloro-4-fluorophenyl)-[3,3-dideuterio-4-[1,1-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone;(3-chloro-4-fluorophenyl)-[3,3-dideuterio-4-[3,3-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone;(3-chloro-4-fluorophenyl)-[4-fluoro-4-[1,1,3,3-tetradeuterio-3-(5-methylpyrimidin-2-yl)propyl]piperidin-1-yl]methanone?
The canonical SMILES for bis((3-chloro-4-fluorophenyl)-[2,2-dideuterio-4-[1,1-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone);bis((3-chloro-4-fluorophenyl)-[2,2-dideuterio-4-[3,3-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone);(3-chloro-4-fluorophenyl)-[3,3-dideuterio-4-[1,1-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone;(3-chloro-4-fluorophenyl)-[3,3-dideuterio-4-[3,3-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone;(3-chloro-4-fluorophenyl)-[4-fluoro-4-[1,1,3,3-tetradeuterio-3-(5-methylpyrimidin-2-yl)propyl]piperidin-1-yl]methanone is [2H]C([2H])(CC([2H])([2H])C1(F)CCN(C(=O)c2ccc(F)c(Cl)c2)CC1)c1ncc(C)cn1.[2H]C([2H])(CCC1(F)CCN(C(=O)c2ccc(F)c(Cl)c2)C([2H])([2H])C1)c1ncc(C)cn1.[2H]C([2H])(CCC1(F)CCN(C(=O)c2ccc(F)c(Cl)c2)C([2H])([2H])C1)c1ncc(C)cn1.[2H]C([2H])(CCC1(F)CCN(C(=O)c2ccc(F)c(Cl)c2)CC1([2H])[2H])c1ncc(C)cn1.[2H]C([2H])(CCc1ncc(C)cn1)C1(F)CCN(C(=O)c2ccc(F)c(Cl)c2)CC1([2H])[2H].[2H]C1([2H])CC(F)(C([2H])([2H])CCc2ncc(C)cn2)CCN1C(=O)c1ccc(F)c(Cl)c1.[2H]C1([2H])CC(F)(C([2H])([2H])CCc2ncc(C)cn2)CCN1C(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of bis((3-chloro-4-fluorophenyl)-[2,2-dideuterio-4-[1,1-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone);bis((3-chloro-4-fluorophenyl)-[2,2-dideuterio-4-[3,3-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone);(3-chloro-4-fluorophenyl)-[3,3-dideuterio-4-[1,1-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone;(3-chloro-4-fluorophenyl)-[3,3-dideuterio-4-[3,3-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone;(3-chloro-4-fluorophenyl)-[4-fluoro-4-[1,1,3,3-tetradeuterio-3-(5-methylpyrimidin-2-yl)propyl]piperidin-1-yl]methanone?
The InChIKey is KZMQBLRHWQFRNT-HGRMNSANSA-N. The full InChI is InChI=1S/7C20H22ClF2N3O/c7*1-14-12-24-18(25-13-14)3-2-6-20(23)7-9-26(10-8-20)19(27)15-4-5-17(22)16(21)11-15/h7*4-5,11-13H,2-3,6-10H2,1H3/i2*6D2,9D2;6D2,7D2;2*3D2,9D2;3D2,7D2;3D2,6D2.
What are the key properties of bis((3-chloro-4-fluorophenyl)-[2,2-dideuterio-4-[1,1-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone);bis((3-chloro-4-fluorophenyl)-[2,2-dideuterio-4-[3,3-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone);(3-chloro-4-fluorophenyl)-[3,3-dideuterio-4-[1,1-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone;(3-chloro-4-fluorophenyl)-[3,3-dideuterio-4-[3,3-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone;(3-chloro-4-fluorophenyl)-[4-fluoro-4-[1,1,3,3-tetradeuterio-3-(5-methylpyrimidin-2-yl)propyl]piperidin-1-yl]methanone?
bis((3-chloro-4-fluorophenyl)-[2,2-dideuterio-4-[1,1-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone);bis((3-chloro-4-fluorophenyl)-[2,2-dideuterio-4-[3,3-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone);(3-chloro-4-fluorophenyl)-[3,3-dideuterio-4-[1,1-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone;(3-chloro-4-fluorophenyl)-[3,3-dideuterio-4-[3,3-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone;(3-chloro-4-fluorophenyl)-[4-fluoro-4-[1,1,3,3-tetradeuterio-3-(5-methylpyrimidin-2-yl)propyl]piperidin-1-yl]methanone has a molecular weight of 2785.23 g/mol, XLogP of 31.81, 35 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for bis((3-chloro-4-fluorophenyl)-[2,2-dideuterio-4-[1,1-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone);bis((3-chloro-4-fluorophenyl)-[2,2-dideuterio-4-[3,3-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone);(3-chloro-4-fluorophenyl)-[3,3-dideuterio-4-[1,1-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone;(3-chloro-4-fluorophenyl)-[3,3-dideuterio-4-[3,3-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone;(3-chloro-4-fluorophenyl)-[4-fluoro-4-[1,1,3,3-tetradeuterio-3-(5-methylpyrimidin-2-yl)propyl]piperidin-1-yl]methanone is sourced from PubChem (CID 159285859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).