(3-chloro-4-fluorophenyl)-[4-[fluoro-[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone

C21H25ClF2N4O — CID 69345893

IUPAC(3-chloro-4-fluorophenyl)-[4-[fluoro-[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone
SMILESCNc1nc(CNC(F)C2CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)ccc1C
InChIInChI=1S/C21H25ClF2N4O/c1-13-3-5-16(27-20(13)25-2)12-26-19(24)14-7-9-28(10-8-14)21(29)15-4-6-18(23)17(22)11-15/h3-6,11,14,19,26H,7-10,12H2,1-2H3,(H,25,27)
InChIKeyOPHZKZKIFZGOMU-UHFFFAOYSA-N
MW422.91 g/mol
LogP4.16
Rot. Bonds6

About (3-chloro-4-fluorophenyl)-[4-[fluoro-[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone

(3-chloro-4-fluorophenyl)-[4-[fluoro-[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone (PubChem CID 69345893) has the molecular formula C21H25ClF2N4O and a molecular weight of 422.91 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[4-[fluoro-[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[4-[fluoro-[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone
PubChem CID69345893
Molecular FormulaC21H25ClF2N4O
Molecular Weight422.91 g/mol
Exact Mass422.17
IUPAC Name(3-chloro-4-fluorophenyl)-[4-[fluoro-[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone
SMILESCNc1nc(CNC(F)C2CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)ccc1C
InChIInChI=1S/C21H25ClF2N4O/c1-13-3-5-16(27-20(13)25-2)12-26-19(24)14-7-9-28(10-8-14)21(29)15-4-6-18(23)17(22)11-15/h3-6,11,14,19,26H,7-10,12H2,1-2H3,(H,25,27)
InChIKeyOPHZKZKIFZGOMU-UHFFFAOYSA-N
XLogP4.16
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(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
[4-(1-chloroethyl)piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 106838877
ethyl 1-(3-chloro-4-fluorobenzoyl)azepane-4-carboxylate
CID 46942756
1-(3-chloro-4-fluorobenzoyl)-N-methylpyrrolidine-3-carboxamide
CID 91784718
[4-(aminomethyl)piperidin-1-yl]-(3-chloro-4-methylphenyl)methanone
CID 63195172
N-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]-2-methoxy-N-(oxan-4-yl)acetamide
CID 91906169
[3-(bromomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82880080
[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82878692
[4-(1-aminoethyl)piperidin-1-yl]-(4-fluoro-3-methylphenyl)methanone;hydrochloride
CID 119519504
(3,4-dichlorophenyl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119559758
N-(3-chloro-4-fluorophenyl)-2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]acetamide
CID 52683910
(3-chloro-4-fluorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 82875734

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[4-[fluoro-[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[4-[fluoro-[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone (CID 69345893) is (3-chloro-4-fluorophenyl)-[4-[fluoro-[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[4-[fluoro-[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[4-[fluoro-[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone is CNc1nc(CNC(F)C2CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)ccc1C.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[4-[fluoro-[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone?
The InChIKey is OPHZKZKIFZGOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF2N4O/c1-13-3-5-16(27-20(13)25-2)12-26-19(24)14-7-9-28(10-8-14)21(29)15-4-6-18(23)17(22)11-15/h3-6,11,14,19,26H,7-10,12H2,1-2H3,(H,25,27).
What are the key properties of (3-chloro-4-fluorophenyl)-[4-[fluoro-[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[4-[fluoro-[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone has a molecular weight of 422.91 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-[4-[fluoro-[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 69345893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).