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

C22H28ClFN4O — CID 10764513

IUPAC(3-chloro-4-methylphenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC(F)(CNCc3cccc(N(C)C)n3)CC2)cc1Cl
InChIInChI=1S/C22H28ClFN4O/c1-16-7-8-17(13-19(16)23)21(29)28-11-9-22(24,10-12-28)15-25-14-18-5-4-6-20(26-18)27(2)3/h4-8,13,25H,9-12,14-15H2,1-3H3
InChIKeyZVOKHVDANBFMRT-UHFFFAOYSA-N
MW418.94 g/mol
LogP3.84
Rot. Bonds6

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

(3-chloro-4-methylphenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone (PubChem CID 10764513) has the molecular formula C22H28ClFN4O and a molecular weight of 418.94 g/mol. Its IUPAC name is (3-chloro-4-methylphenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-methylphenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
PubChem CID10764513
Molecular FormulaC22H28ClFN4O
Molecular Weight418.94 g/mol
Exact Mass418.19
IUPAC Name(3-chloro-4-methylphenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC(F)(CNCc3cccc(N(C)C)n3)CC2)cc1Cl
InChIInChI=1S/C22H28ClFN4O/c1-16-7-8-17(13-19(16)23)21(29)28-11-9-22(24,10-12-28)15-25-14-18-5-4-6-20(26-18)27(2)3/h4-8,13,25H,9-12,14-15H2,1-3H3
InChIKeyZVOKHVDANBFMRT-UHFFFAOYSA-N
XLogP3.84
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.94
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methylphenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-methylphenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone (CID 10764513) is (3-chloro-4-methylphenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-methylphenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-methylphenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone is Cc1ccc(C(=O)N2CCC(F)(CNCc3cccc(N(C)C)n3)CC2)cc1Cl.
What is the InChIKey of (3-chloro-4-methylphenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?
The InChIKey is ZVOKHVDANBFMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClFN4O/c1-16-7-8-17(13-19(16)23)21(29)28-11-9-22(24,10-12-28)15-25-14-18-5-4-6-20(26-18)27(2)3/h4-8,13,25H,9-12,14-15H2,1-3H3.
What are the key properties of (3-chloro-4-methylphenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?
(3-chloro-4-methylphenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone has a molecular weight of 418.94 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methylphenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone is sourced from PubChem (CID 10764513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).