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

C21H26ClFN4O — CID 10549236

IUPAC(3-chlorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
SMILESCN(C)c1cccc(CNCC2(F)CCN(C(=O)c3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C21H26ClFN4O/c1-26(2)19-8-4-7-18(25-19)14-24-15-21(23)9-11-27(12-10-21)20(28)16-5-3-6-17(22)13-16/h3-8,13,24H,9-12,14-15H2,1-2H3
InChIKeyDQQNXTPQVLYYCG-UHFFFAOYSA-N
MW404.92 g/mol
LogP3.54
Rot. Bonds6

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

(3-chlorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone (PubChem CID 10549236) has the molecular formula C21H26ClFN4O and a molecular weight of 404.92 g/mol. Its IUPAC name is (3-chlorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
PubChem CID10549236
Molecular FormulaC21H26ClFN4O
Molecular Weight404.92 g/mol
Exact Mass404.18
IUPAC Name(3-chlorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
SMILESCN(C)c1cccc(CNCC2(F)CCN(C(=O)c3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C21H26ClFN4O/c1-26(2)19-8-4-7-18(25-19)14-24-15-21(23)9-11-27(12-10-21)20(28)16-5-3-6-17(22)13-16/h3-8,13,24H,9-12,14-15H2,1-2H3
InChIKeyDQQNXTPQVLYYCG-UHFFFAOYSA-N
XLogP3.54
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone (CID 10549236) is (3-chlorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone is CN(C)c1cccc(CNCC2(F)CCN(C(=O)c3cccc(Cl)c3)CC2)n1.
What is the InChIKey of (3-chlorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?
The InChIKey is DQQNXTPQVLYYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN4O/c1-26(2)19-8-4-7-18(25-19)14-24-15-21(23)9-11-27(12-10-21)20(28)16-5-3-6-17(22)13-16/h3-8,13,24H,9-12,14-15H2,1-2H3.
What are the key properties of (3-chlorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?
(3-chlorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone has a molecular weight of 404.92 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone is sourced from PubChem (CID 10549236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).