(3,4-dichlorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone

C21H25Cl2FN4O — CID 10789182

IUPAC(3,4-dichlorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
SMILESCN(C)c1cccc(CNCC2(F)CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1
InChIInChI=1S/C21H25Cl2FN4O/c1-27(2)19-5-3-4-16(26-19)13-25-14-21(24)8-10-28(11-9-21)20(29)15-6-7-17(22)18(23)12-15/h3-7,12,25H,8-11,13-14H2,1-2H3
InChIKeyFRVJJTAZZDAYNQ-UHFFFAOYSA-N
MW439.36 g/mol
LogP4.19
Rot. Bonds6

About (3,4-dichlorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone

(3,4-dichlorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone (PubChem CID 10789182) has the molecular formula C21H25Cl2FN4O and a molecular weight of 439.36 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
PubChem CID10789182
Molecular FormulaC21H25Cl2FN4O
Molecular Weight439.36 g/mol
Exact Mass438.14
IUPAC Name(3,4-dichlorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
SMILESCN(C)c1cccc(CNCC2(F)CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1
InChIInChI=1S/C21H25Cl2FN4O/c1-27(2)19-5-3-4-16(26-19)13-25-14-21(24)8-10-28(11-9-21)20(29)15-6-7-17(22)18(23)12-15/h3-7,12,25H,8-11,13-14H2,1-2H3
InChIKeyFRVJJTAZZDAYNQ-UHFFFAOYSA-N
XLogP4.19
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.36
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?
The IUPAC name of (3,4-dichlorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone (CID 10789182) is (3,4-dichlorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?
The canonical SMILES for (3,4-dichlorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone is CN(C)c1cccc(CNCC2(F)CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1.
What is the InChIKey of (3,4-dichlorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?
The InChIKey is FRVJJTAZZDAYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2FN4O/c1-27(2)19-5-3-4-16(26-19)13-25-14-21(24)8-10-28(11-9-21)20(29)15-6-7-17(22)18(23)12-15/h3-7,12,25H,8-11,13-14H2,1-2H3.
What are the key properties of (3,4-dichlorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?
(3,4-dichlorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone has a molecular weight of 439.36 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone is sourced from PubChem (CID 10789182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).