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

C21H23ClF2N2O — CID 158433955

IUPAC(3-chloro-4-fluorophenyl)-[4-[1,1-dideuterio-3-(5-methyl-2-pyridinyl)propyl]-4-fluoropiperidin-1-yl]methanone
SMILES[2H]C([2H])(CCc1ccc(C)cn1)C1(F)CCN(C(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C21H23ClF2N2O/c1-15-4-6-17(25-14-15)3-2-8-21(24)9-11-26(12-10-21)20(27)16-5-7-19(23)18(22)13-16/h4-7,13-14H,2-3,8-12H2,1H3/i8D2
InChIKeyVWLMJYXYYMNGIF-MGVXTIMCSA-N
MW394.89 g/mol
LogP5.15
Rot. Bonds5

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

(3-chloro-4-fluorophenyl)-[4-[1,1-dideuterio-3-(5-methyl-2-pyridinyl)propyl]-4-fluoropiperidin-1-yl]methanone (PubChem CID 158433955) has the molecular formula C21H23ClF2N2O and a molecular weight of 394.89 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[4-[1,1-dideuterio-3-(5-methyl-2-pyridinyl)propyl]-4-fluoropiperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[4-[1,1-dideuterio-3-(5-methyl-2-pyridinyl)propyl]-4-fluoropiperidin-1-yl]methanone
PubChem CID158433955
Molecular FormulaC21H23ClF2N2O
Molecular Weight394.89 g/mol
Exact Mass394.16
IUPAC Name(3-chloro-4-fluorophenyl)-[4-[1,1-dideuterio-3-(5-methyl-2-pyridinyl)propyl]-4-fluoropiperidin-1-yl]methanone
SMILES[2H]C([2H])(CCc1ccc(C)cn1)C1(F)CCN(C(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C21H23ClF2N2O/c1-15-4-6-17(25-14-15)3-2-8-21(24)9-11-26(12-10-21)20(27)16-5-7-19(23)18(22)13-16/h4-7,13-14H,2-3,8-12H2,1H3/i8D2
InChIKeyVWLMJYXYYMNGIF-MGVXTIMCSA-N
XLogP5.15
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.89
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[4-[1,1-dideuterio-3-(5-methyl-2-pyridinyl)propyl]-4-fluoropiperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[4-[1,1-dideuterio-3-(5-methyl-2-pyridinyl)propyl]-4-fluoropiperidin-1-yl]methanone (CID 158433955) is (3-chloro-4-fluorophenyl)-[4-[1,1-dideuterio-3-(5-methyl-2-pyridinyl)propyl]-4-fluoropiperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[4-[1,1-dideuterio-3-(5-methyl-2-pyridinyl)propyl]-4-fluoropiperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[4-[1,1-dideuterio-3-(5-methyl-2-pyridinyl)propyl]-4-fluoropiperidin-1-yl]methanone is [2H]C([2H])(CCc1ccc(C)cn1)C1(F)CCN(C(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[4-[1,1-dideuterio-3-(5-methyl-2-pyridinyl)propyl]-4-fluoropiperidin-1-yl]methanone?
The InChIKey is VWLMJYXYYMNGIF-MGVXTIMCSA-N. The full InChI is InChI=1S/C21H23ClF2N2O/c1-15-4-6-17(25-14-15)3-2-8-21(24)9-11-26(12-10-21)20(27)16-5-7-19(23)18(22)13-16/h4-7,13-14H,2-3,8-12H2,1H3/i8D2.
What are the key properties of (3-chloro-4-fluorophenyl)-[4-[1,1-dideuterio-3-(5-methyl-2-pyridinyl)propyl]-4-fluoropiperidin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[4-[1,1-dideuterio-3-(5-methyl-2-pyridinyl)propyl]-4-fluoropiperidin-1-yl]methanone has a molecular weight of 394.89 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-[4-[1,1-dideuterio-3-(5-methyl-2-pyridinyl)propyl]-4-fluoropiperidin-1-yl]methanone is sourced from PubChem (CID 158433955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).