[(3S,4S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-phenylpiperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

C23H29ClN4O4S — CID 59438136

IUPAC[(3S,4S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-phenylpiperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)N2CC[C@H](COc3ccc(Cl)cn3)[C@@H](c3ccccc3)C2)CC1
InChIInChI=1S/C23H29ClN4O4S/c1-33(30,31)28-13-11-26(12-14-28)23(29)27-10-9-19(17-32-22-8-7-20(24)15-25-22)21(16-27)18-5-3-2-4-6-18/h2-8,15,19,21H,9-14,16-17H2,1H3/t19-,21-/m1/s1
InChIKeyIEIJSRPYOKUVHG-TZIWHRDSSA-N
MW493.03 g/mol
LogP2.92
Rot. Bonds5

About [(3S,4S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-phenylpiperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

[(3S,4S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-phenylpiperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 59438136) has the molecular formula C23H29ClN4O4S and a molecular weight of 493.03 g/mol. Its IUPAC name is [(3S,4S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-phenylpiperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-phenylpiperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID59438136
Molecular FormulaC23H29ClN4O4S
Molecular Weight493.03 g/mol
Exact Mass492.16
IUPAC Name[(3S,4S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-phenylpiperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)N2CC[C@H](COc3ccc(Cl)cn3)[C@@H](c3ccccc3)C2)CC1
InChIInChI=1S/C23H29ClN4O4S/c1-33(30,31)28-13-11-26(12-14-28)23(29)27-10-9-19(17-32-22-8-7-20(24)15-25-22)21(16-27)18-5-3-2-4-6-18/h2-8,15,19,21H,9-14,16-17H2,1H3/t19-,21-/m1/s1
InChIKeyIEIJSRPYOKUVHG-TZIWHRDSSA-N
XLogP2.92
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.03
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(4-fluorophenyl)piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 59438178
[3-[(5-chloro-2-pyridinyl)oxymethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67327519
[3-[1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67326732
[3-[2-(5-chloropyrimidin-2-yl)oxyethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 68570341
5-chloro-2-[[(3S,4S)-3-phenylpiperidin-4-yl]methoxy]pyridine
CID 59438135
[3-(4-chlorophenyl)-4-[methyl-[(4-phenylphenyl)methyl]amino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67397784
[3-(3,4-dichlorophenyl)-4-[[4-(trifluoromethoxy)phenoxy]methyl]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67327281
4-[[[4-(4-chlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]methylamino]methyl]benzonitrile
CID 67399007
[3-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 68564770
5-chloro-2-[[3-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]methoxy]pyridine
CID 90870666
[(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
[(3R,4S)-3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 59312396

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-phenylpiperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [(3S,4S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-phenylpiperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 59438136) is [(3S,4S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-phenylpiperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [(3S,4S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-phenylpiperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [(3S,4S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-phenylpiperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is CS(=O)(=O)N1CCN(C(=O)N2CC[C@H](COc3ccc(Cl)cn3)[C@@H](c3ccccc3)C2)CC1.
What is the InChIKey of [(3S,4S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-phenylpiperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is IEIJSRPYOKUVHG-TZIWHRDSSA-N. The full InChI is InChI=1S/C23H29ClN4O4S/c1-33(30,31)28-13-11-26(12-14-28)23(29)27-10-9-19(17-32-22-8-7-20(24)15-25-22)21(16-27)18-5-3-2-4-6-18/h2-8,15,19,21H,9-14,16-17H2,1H3/t19-,21-/m1/s1.
What are the key properties of [(3S,4S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-phenylpiperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
[(3S,4S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-phenylpiperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 493.03 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-phenylpiperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 59438136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).