(3-chloro-4-fluorophenyl)-[4-[[[dideuterio-(5-methyl-2-pyridinyl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone

C20H22ClF2N3O — CID 134347004

IUPAC(3-chloro-4-fluorophenyl)-[4-[[[dideuterio-(5-methyl-2-pyridinyl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone
SMILES[2H]C([2H])(NCC1(F)CCN(C(=O)c2ccc(F)c(Cl)c2)CC1)c1ccc(C)cn1
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/i12D2
InChIKeyPKZXLMVXBZICTF-XUWBISKJSA-N
MW395.88 g/mol
LogP3.92
Rot. Bonds5

About (3-chloro-4-fluorophenyl)-[4-[[[dideuterio-(5-methyl-2-pyridinyl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone

(3-chloro-4-fluorophenyl)-[4-[[[dideuterio-(5-methyl-2-pyridinyl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone (PubChem CID 134347004) has the molecular formula C20H22ClF2N3O and a molecular weight of 395.88 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[4-[[[dideuterio-(5-methyl-2-pyridinyl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[4-[[[dideuterio-(5-methyl-2-pyridinyl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone
PubChem CID134347004
Molecular FormulaC20H22ClF2N3O
Molecular Weight395.88 g/mol
Exact Mass395.15
IUPAC Name(3-chloro-4-fluorophenyl)-[4-[[[dideuterio-(5-methyl-2-pyridinyl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone
SMILES[2H]C([2H])(NCC1(F)CCN(C(=O)c2ccc(F)c(Cl)c2)CC1)c1ccc(C)cn1
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/i12D2
InChIKeyPKZXLMVXBZICTF-XUWBISKJSA-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 ≤ 500395.88
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-chloro-4-fluorophenyl)-[4-[[[dideuterio-(5-methylpyrimidin-2-yl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 134347005
(3-chloro-4-fluorophenyl)-[3,3-dideuterio-4-[[[dideuterio-(5-methylpyrimidin-2-yl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 155615953
(3-chloro-4-fluorophenyl)-[3,3-dideuterio-4-[[[dideuterio-[5-(1,1-dideuterioethyl)-2-pyridinyl]methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 159311394
(3-chloro-4-fluorophenyl)-[4-[1,1-dideuterio-3-(5-methyl-2-pyridinyl)propyl]-4-fluoropiperidin-1-yl]methanone
CID 158433955
(3-chloro-4-fluorophenyl)-[4-[dideuterio-[[dideuterio-(5-methylpyrimidin-2-yl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 155615940
(3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone;(3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone;hydrofluoride
CID 160808919
(3-chloro-4-fluorophenyl)-[2,2,3,3,5,5-hexadeuterio-4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 155615917
[4-[amino(dideuterio)methyl]-4-fluoropiperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone;(3-chloro-4-fluorophenyl)-[4-[dideuterio-[[dideuterio-[5-(trideuteriomethyl)-2-pyridinyl]methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone;deuterio-(5-methyl-2-pyridinyl)methanone;methane
CID 159214914
(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
(E)-but-2-enedioic acid;(3-chloro-4-fluorophenyl)-[4-[[(5-chloro-2-pyridinyl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 23625536
(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
[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 10338507

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[4-[[[dideuterio-(5-methyl-2-pyridinyl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[4-[[[dideuterio-(5-methyl-2-pyridinyl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone (CID 134347004) is (3-chloro-4-fluorophenyl)-[4-[[[dideuterio-(5-methyl-2-pyridinyl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[4-[[[dideuterio-(5-methyl-2-pyridinyl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[4-[[[dideuterio-(5-methyl-2-pyridinyl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone is [2H]C([2H])(NCC1(F)CCN(C(=O)c2ccc(F)c(Cl)c2)CC1)c1ccc(C)cn1.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[4-[[[dideuterio-(5-methyl-2-pyridinyl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone?
The InChIKey is PKZXLMVXBZICTF-XUWBISKJSA-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/i12D2.
What are the key properties of (3-chloro-4-fluorophenyl)-[4-[[[dideuterio-(5-methyl-2-pyridinyl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[4-[[[dideuterio-(5-methyl-2-pyridinyl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone has a molecular weight of 395.88 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)-[4-[[[dideuterio-(5-methyl-2-pyridinyl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone is sourced from PubChem (CID 134347004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).