(3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-[[[deuterio-(5-methylpyrimidin-2-yl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone

C19H21ClF2N4O — CID 155615966

IUPAC(3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-[[[deuterio-(5-methylpyrimidin-2-yl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone
SMILES[2H]C(NCC1(F)C([2H])([2H])C([2H])([2H])N(C(=O)c2ccc(F)c(Cl)c2)C([2H])([2H])C1([2H])[2H])c1ncc(C)cn1
InChIInChI=1S/C19H21ClF2N4O/c1-13-9-24-17(25-10-13)11-23-12-19(22)4-6-26(7-5-19)18(27)14-2-3-16(21)15(20)8-14/h2-3,8-10,23H,4-7,11-12H2,1H3/i4D2,5D2,6D2,7D2,11D
InChIKeyWAAXKNFGOFTGLP-LEKAFREJSA-N
MW403.91 g/mol
LogP3.31
Rot. Bonds5

About (3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-[[[deuterio-(5-methylpyrimidin-2-yl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone

(3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-[[[deuterio-(5-methylpyrimidin-2-yl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone (PubChem CID 155615966) has the molecular formula C19H21ClF2N4O and a molecular weight of 403.91 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-[[[deuterio-(5-methylpyrimidin-2-yl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-[[[deuterio-(5-methylpyrimidin-2-yl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone
PubChem CID155615966
Molecular FormulaC19H21ClF2N4O
Molecular Weight403.91 g/mol
Exact Mass403.19
IUPAC Name(3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-[[[deuterio-(5-methylpyrimidin-2-yl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone
SMILES[2H]C(NCC1(F)C([2H])([2H])C([2H])([2H])N(C(=O)c2ccc(F)c(Cl)c2)C([2H])([2H])C1([2H])[2H])c1ncc(C)cn1
InChIInChI=1S/C19H21ClF2N4O/c1-13-9-24-17(25-10-13)11-23-12-19(22)4-6-26(7-5-19)18(27)14-2-3-16(21)15(20)8-14/h2-3,8-10,23H,4-7,11-12H2,1H3/i4D2,5D2,6D2,7D2,11D
InChIKeyWAAXKNFGOFTGLP-LEKAFREJSA-N
XLogP3.31
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-[[[deuterio-(5-methylpyrimidin-2-yl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-[[[deuterio-(5-methylpyrimidin-2-yl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-[[[deuterio-(5-methylpyrimidin-2-yl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone (CID 155615966) is (3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-[[[deuterio-(5-methylpyrimidin-2-yl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-[[[deuterio-(5-methylpyrimidin-2-yl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-[[[deuterio-(5-methylpyrimidin-2-yl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone is [2H]C(NCC1(F)C([2H])([2H])C([2H])([2H])N(C(=O)c2ccc(F)c(Cl)c2)C([2H])([2H])C1([2H])[2H])c1ncc(C)cn1.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-[[[deuterio-(5-methylpyrimidin-2-yl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone?
The InChIKey is WAAXKNFGOFTGLP-LEKAFREJSA-N. The full InChI is InChI=1S/C19H21ClF2N4O/c1-13-9-24-17(25-10-13)11-23-12-19(22)4-6-26(7-5-19)18(27)14-2-3-16(21)15(20)8-14/h2-3,8-10,23H,4-7,11-12H2,1H3/i4D2,5D2,6D2,7D2,11D.
What are the key properties of (3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-[[[deuterio-(5-methylpyrimidin-2-yl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-[[[deuterio-(5-methylpyrimidin-2-yl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone has a molecular weight of 403.91 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-[[[deuterio-(5-methylpyrimidin-2-yl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone is sourced from PubChem (CID 155615966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).