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

C20H22ClF2N3O — CID 155615954

IUPAC(3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-[deuterio-[(5-methyl-2-pyridinyl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
SMILES[2H]C(NCc1ccc(C)cn1)C1(F)C([2H])([2H])C([2H])([2H])N(C(=O)c2ccc(F)c(Cl)c2)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C20H22ClF2N3O/c1-14-2-4-16(25-11-14)12-24-13-20(23)6-8-26(9-7-20)19(27)15-3-5-18(22)17(21)10-15/h2-5,10-11,24H,6-9,12-13H2,1H3/i6D2,7D2,8D2,9D2,13D
InChIKeyPKZXLMVXBZICTF-UWJXGZANSA-N
MW402.92 g/mol
LogP3.92
Rot. Bonds5

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

(3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-[deuterio-[(5-methyl-2-pyridinyl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone (PubChem CID 155615954) has the molecular formula C20H22ClF2N3O and a molecular weight of 402.92 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-[deuterio-[(5-methyl-2-pyridinyl)methylamino]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-methyl-2-pyridinyl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
PubChem CID155615954
Molecular FormulaC20H22ClF2N3O
Molecular Weight402.92 g/mol
Exact Mass402.20
IUPAC Name(3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-[deuterio-[(5-methyl-2-pyridinyl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
SMILES[2H]C(NCc1ccc(C)cn1)C1(F)C([2H])([2H])C([2H])([2H])N(C(=O)c2ccc(F)c(Cl)c2)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C20H22ClF2N3O/c1-14-2-4-16(25-11-14)12-24-13-20(23)6-8-26(9-7-20)19(27)15-3-5-18(22)17(21)10-15/h2-5,10-11,24H,6-9,12-13H2,1H3/i6D2,7D2,8D2,9D2,13D
InChIKeyPKZXLMVXBZICTF-UWJXGZANSA-N
XLogP3.92
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-[deuterio-[(5-methyl-2-pyridinyl)methylamino]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-methyl-2-pyridinyl)methylamino]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-methyl-2-pyridinyl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone (CID 155615954) is (3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-[deuterio-[(5-methyl-2-pyridinyl)methylamino]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-methyl-2-pyridinyl)methylamino]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-methyl-2-pyridinyl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone is [2H]C(NCc1ccc(C)cn1)C1(F)C([2H])([2H])C([2H])([2H])N(C(=O)c2ccc(F)c(Cl)c2)C([2H])([2H])C1([2H])[2H].
What is the InChIKey of (3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-[deuterio-[(5-methyl-2-pyridinyl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?
The InChIKey is PKZXLMVXBZICTF-UWJXGZANSA-N. The full InChI is InChI=1S/C20H22ClF2N3O/c1-14-2-4-16(25-11-14)12-24-13-20(23)6-8-26(9-7-20)19(27)15-3-5-18(22)17(21)10-15/h2-5,10-11,24H,6-9,12-13H2,1H3/i6D2,7D2,8D2,9D2,13D.
What are the key properties of (3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-[deuterio-[(5-methyl-2-pyridinyl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-[deuterio-[(5-methyl-2-pyridinyl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone has a molecular weight of 402.92 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 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-methyl-2-pyridinyl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone is sourced from PubChem (CID 155615954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).