2-[(4-chloro-2-fluorophenyl)methoxy]-4-piperidin-4-ylpyrimidine;4-methylbenzenesulfonic acid

C23H25ClFN3O4S — CID 155090538

IUPAC2-[(4-chloro-2-fluorophenyl)methoxy]-4-piperidin-4-ylpyrimidine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.Fc1cc(Cl)ccc1COc1nccc(C2CCNCC2)n1
InChIInChI=1S/C16H17ClFN3O.C7H8O3S/c17-13-2-1-12(14(18)9-13)10-22-16-20-8-5-15(21-16)11-3-6-19-7-4-11;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,5,8-9,11,19H,3-4,6-7,10H2;2-5H,1H3,(H,8,9,10)
InChIKeyFYLBLWBDLQEZED-UHFFFAOYSA-N
MW493.99 g/mol
LogP4.56
Rot. Bonds5

About 2-[(4-chloro-2-fluorophenyl)methoxy]-4-piperidin-4-ylpyrimidine;4-methylbenzenesulfonic acid

2-[(4-chloro-2-fluorophenyl)methoxy]-4-piperidin-4-ylpyrimidine;4-methylbenzenesulfonic acid (PubChem CID 155090538) has the molecular formula C23H25ClFN3O4S and a molecular weight of 493.99 g/mol. Its IUPAC name is 2-[(4-chloro-2-fluorophenyl)methoxy]-4-piperidin-4-ylpyrimidine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[(4-chloro-2-fluorophenyl)methoxy]-4-piperidin-4-ylpyrimidine;4-methylbenzenesulfonic acid
PubChem CID155090538
Molecular FormulaC23H25ClFN3O4S
Molecular Weight493.99 g/mol
Exact Mass493.12
IUPAC Name2-[(4-chloro-2-fluorophenyl)methoxy]-4-piperidin-4-ylpyrimidine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.Fc1cc(Cl)ccc1COc1nccc(C2CCNCC2)n1
InChIInChI=1S/C16H17ClFN3O.C7H8O3S/c17-13-2-1-12(14(18)9-13)10-22-16-20-8-5-15(21-16)11-3-6-19-7-4-11;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,5,8-9,11,19H,3-4,6-7,10H2;2-5H,1H3,(H,8,9,10)
InChIKeyFYLBLWBDLQEZED-UHFFFAOYSA-N
XLogP4.56
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.99
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-1-yl]methyl]-7-(oxetan-2-ylmethyl)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazine
CID 167010345
2-(4-chloro-2-fluorophenyl)-1-piperidin-4-ylethanone
CID 114863179
7-chloro-4-[(6-piperidin-4-yl-2-pyridinyl)oxymethyl]quinoline
CID 167020774
4-[(4-cyano-2-fluorophenoxy)methyl]-1-piperidin-4-ylpyrazole-5-carbonitrile;4-methylbenzenesulfonic acid
CID 172750098
6-[(5-chloro-3-fluorothiophen-2-yl)methoxy]-3-fluoro-2-(1,2,3,6-tetrahydropyridin-4-yl)pyridine;bis(4-methylbenzenesulfonic acid)
CID 175922170
methyl 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]acetate
CID 155190470
4-chloro-2-fluoro-1-[(4-methylsulfonylphenoxy)methyl]benzene
CID 154798923
(E)-3-[6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 168817326
2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 155190742
4-fluoro-N-methoxy-N-methyl-3-[(6-piperidin-4-yl-2-pyridinyl)oxymethyl]benzamide
CID 170081080
2-[(3-fluoro-4-pyridinyl)methoxy]-6-piperidin-4-ylpyridine
CID 167093520
4-methylbenzenesulfonic acid;(3R)-pyrrolidin-3-ol
CID 86614635

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-fluorophenyl)methoxy]-4-piperidin-4-ylpyrimidine;4-methylbenzenesulfonic acid?
The IUPAC name of 2-[(4-chloro-2-fluorophenyl)methoxy]-4-piperidin-4-ylpyrimidine;4-methylbenzenesulfonic acid (CID 155090538) is 2-[(4-chloro-2-fluorophenyl)methoxy]-4-piperidin-4-ylpyrimidine;4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[(4-chloro-2-fluorophenyl)methoxy]-4-piperidin-4-ylpyrimidine;4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[(4-chloro-2-fluorophenyl)methoxy]-4-piperidin-4-ylpyrimidine;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.Fc1cc(Cl)ccc1COc1nccc(C2CCNCC2)n1.
What is the InChIKey of 2-[(4-chloro-2-fluorophenyl)methoxy]-4-piperidin-4-ylpyrimidine;4-methylbenzenesulfonic acid?
The InChIKey is FYLBLWBDLQEZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3O.C7H8O3S/c17-13-2-1-12(14(18)9-13)10-22-16-20-8-5-15(21-16)11-3-6-19-7-4-11;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,5,8-9,11,19H,3-4,6-7,10H2;2-5H,1H3,(H,8,9,10).
What are the key properties of 2-[(4-chloro-2-fluorophenyl)methoxy]-4-piperidin-4-ylpyrimidine;4-methylbenzenesulfonic acid?
2-[(4-chloro-2-fluorophenyl)methoxy]-4-piperidin-4-ylpyrimidine;4-methylbenzenesulfonic acid has a molecular weight of 493.99 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-fluorophenyl)methoxy]-4-piperidin-4-ylpyrimidine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 155090538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).