[4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(4-fluorophenyl)piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

C23H28ClFN4O4S — CID 59438178

IUPAC[4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(4-fluorophenyl)piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)N2CCC(COc3ccc(Cl)cn3)C(c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C23H28ClFN4O4S/c1-34(31,32)29-12-10-27(11-13-29)23(30)28-9-8-18(16-33-22-7-4-19(24)14-26-22)21(15-28)17-2-5-20(25)6-3-17/h2-7,14,18,21H,8-13,15-16H2,1H3
InChIKeySCXJXWSNGQUJFU-UHFFFAOYSA-N
MW511.02 g/mol
LogP3.06
Rot. Bonds5

About [4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(4-fluorophenyl)piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

[4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(4-fluorophenyl)piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 59438178) has the molecular formula C23H28ClFN4O4S and a molecular weight of 511.02 g/mol. Its IUPAC name is [4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(4-fluorophenyl)piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(4-fluorophenyl)piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID59438178
Molecular FormulaC23H28ClFN4O4S
Molecular Weight511.02 g/mol
Exact Mass510.15
IUPAC Name[4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(4-fluorophenyl)piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)N2CCC(COc3ccc(Cl)cn3)C(c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C23H28ClFN4O4S/c1-34(31,32)29-12-10-27(11-13-29)23(30)28-9-8-18(16-33-22-7-4-19(24)14-26-22)21(15-28)17-2-5-20(25)6-3-17/h2-7,14,18,21H,8-13,15-16H2,1H3
InChIKeySCXJXWSNGQUJFU-UHFFFAOYSA-N
XLogP3.06
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.02
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,4S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-phenylpiperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 59438136
[3-[(5-chloro-2-pyridinyl)oxymethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67327519
5-chloro-2-[[3-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]methoxy]pyridine
CID 90870666
[3-[1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67326732
[(3S,4S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-[4-(3-methyl-2,3-dihydro-1,2,4-oxadiazol-5-yl)phenyl]methanone
CID 70227756
[3-[2-(5-chloropyrimidin-2-yl)oxyethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 68570341
[3-(3,4-dichlorophenyl)-4-[[4-(trifluoromethoxy)phenoxy]methyl]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67327281
[3-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 68564770
4-[[[4-(4-chlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]methylamino]methyl]benzonitrile
CID 67399007
6-[1-[4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 67327849
[3-[(1R)-1-(4-chlorophenoxy)ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67326914
3-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl chloride
CID 87499459

Frequently Asked Questions

What is the IUPAC name of [4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(4-fluorophenyl)piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(4-fluorophenyl)piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 59438178) is [4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(4-fluorophenyl)piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(4-fluorophenyl)piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(4-fluorophenyl)piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is CS(=O)(=O)N1CCN(C(=O)N2CCC(COc3ccc(Cl)cn3)C(c3ccc(F)cc3)C2)CC1.
What is the InChIKey of [4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(4-fluorophenyl)piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is SCXJXWSNGQUJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClFN4O4S/c1-34(31,32)29-12-10-27(11-13-29)23(30)28-9-8-18(16-33-22-7-4-19(24)14-26-22)21(15-28)17-2-5-20(25)6-3-17/h2-7,14,18,21H,8-13,15-16H2,1H3.
What are the key properties of [4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(4-fluorophenyl)piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
[4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(4-fluorophenyl)piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 511.02 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(4-fluorophenyl)piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 59438178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).