6-[1-[3-(4-chlorophenyl)-1-[hydroxy-(4-methylsulfonylpiperazin-1-yl)methyl]piperidin-4-yl]ethoxy]pyridine-3-carbonitrile

C25H32ClN5O4S — CID 90754544

IUPAC6-[1-[3-(4-chlorophenyl)-1-[hydroxy-(4-methylsulfonylpiperazin-1-yl)methyl]piperidin-4-yl]ethoxy]pyridine-3-carbonitrile
SMILESCC(Oc1ccc(C#N)cn1)C1CCN(C(O)N2CCN(S(C)(=O)=O)CC2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C25H32ClN5O4S/c1-18(35-24-8-3-19(15-27)16-28-24)22-9-10-30(17-23(22)20-4-6-21(26)7-5-20)25(32)29-11-13-31(14-12-29)36(2,33)34/h3-8,16,18,22-23,25,32H,9-14,17H2,1-2H3
InChIKeyKYUKZKADPXIVFO-UHFFFAOYSA-N
MW534.08 g/mol
LogP2.33
Rot. Bonds7

About 6-[1-[3-(4-chlorophenyl)-1-[hydroxy-(4-methylsulfonylpiperazin-1-yl)methyl]piperidin-4-yl]ethoxy]pyridine-3-carbonitrile

6-[1-[3-(4-chlorophenyl)-1-[hydroxy-(4-methylsulfonylpiperazin-1-yl)methyl]piperidin-4-yl]ethoxy]pyridine-3-carbonitrile (PubChem CID 90754544) has the molecular formula C25H32ClN5O4S and a molecular weight of 534.08 g/mol. Its IUPAC name is 6-[1-[3-(4-chlorophenyl)-1-[hydroxy-(4-methylsulfonylpiperazin-1-yl)methyl]piperidin-4-yl]ethoxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[1-[3-(4-chlorophenyl)-1-[hydroxy-(4-methylsulfonylpiperazin-1-yl)methyl]piperidin-4-yl]ethoxy]pyridine-3-carbonitrile
PubChem CID90754544
Molecular FormulaC25H32ClN5O4S
Molecular Weight534.08 g/mol
Exact Mass533.19
IUPAC Name6-[1-[3-(4-chlorophenyl)-1-[hydroxy-(4-methylsulfonylpiperazin-1-yl)methyl]piperidin-4-yl]ethoxy]pyridine-3-carbonitrile
SMILESCC(Oc1ccc(C#N)cn1)C1CCN(C(O)N2CCN(S(C)(=O)=O)CC2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C25H32ClN5O4S/c1-18(35-24-8-3-19(15-27)16-28-24)22-9-10-30(17-23(22)20-4-6-21(26)7-5-20)25(32)29-11-13-31(14-12-29)36(2,33)34/h3-8,16,18,22-23,25,32H,9-14,17H2,1-2H3
InChIKeyKYUKZKADPXIVFO-UHFFFAOYSA-N
XLogP2.33
TPSA110.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.08
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[1-[3-(4-chlorophenyl)-1-[hydroxy-(4-methylsulfonylpiperazin-1-yl)methyl]piperidin-4-yl]ethoxy]pyridine-3-carbonitrile with MolForge

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Related Compounds

[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 56591758
[(3S,4S)-3-(4-chlorophenyl)-4-[(1S)-1-[5-(trifluoromethyl)pyridin-2-yl]oxyethyl]piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 46870610
[(3S,4R)-3-(3,4-dichlorophenyl)-4-[(1S)-1-[5-(trifluoromethyl)pyridin-2-yl]oxyethyl]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 57587230
[(3R,4S)-3-(3,4-dichlorophenyl)-4-[(1S)-1-[(5-fluoro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 57587237
[(3R,4S)-3-(3,4-dichlorophenyl)-4-[(1R)-1-[(5-fluoro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 57587267
[4-[(5-Chloro-2-pyridinyl)oxymethyl]-3-(4-fluorophenyl)piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 59438178
[(3S,4S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 59438188
[3-(3,4-Dichlorophenyl)-4-[1-[(5-fluoro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67327151
[3-(3,4-Dichlorophenyl)-4-[1-[5-(trifluoromethyl)pyridin-2-yl]oxyethyl]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67327705
[(3S,4S)-3-(3,4-dichlorophenyl)-4-[(1R)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67327708
[(4S)-3-(3,4-dichlorophenyl)-4-[(1R)-1-[(5-fluoro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 68252570
[4-[(5-Chloro-2-pyridinyl)oxymethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 68479249

Frequently Asked Questions

What is the IUPAC name of 6-[1-[3-(4-chlorophenyl)-1-[hydroxy-(4-methylsulfonylpiperazin-1-yl)methyl]piperidin-4-yl]ethoxy]pyridine-3-carbonitrile?
The IUPAC name of 6-[1-[3-(4-chlorophenyl)-1-[hydroxy-(4-methylsulfonylpiperazin-1-yl)methyl]piperidin-4-yl]ethoxy]pyridine-3-carbonitrile (CID 90754544) is 6-[1-[3-(4-chlorophenyl)-1-[hydroxy-(4-methylsulfonylpiperazin-1-yl)methyl]piperidin-4-yl]ethoxy]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[1-[3-(4-chlorophenyl)-1-[hydroxy-(4-methylsulfonylpiperazin-1-yl)methyl]piperidin-4-yl]ethoxy]pyridine-3-carbonitrile?
The canonical SMILES for 6-[1-[3-(4-chlorophenyl)-1-[hydroxy-(4-methylsulfonylpiperazin-1-yl)methyl]piperidin-4-yl]ethoxy]pyridine-3-carbonitrile is CC(Oc1ccc(C#N)cn1)C1CCN(C(O)N2CCN(S(C)(=O)=O)CC2)CC1c1ccc(Cl)cc1.
What is the InChIKey of 6-[1-[3-(4-chlorophenyl)-1-[hydroxy-(4-methylsulfonylpiperazin-1-yl)methyl]piperidin-4-yl]ethoxy]pyridine-3-carbonitrile?
The InChIKey is KYUKZKADPXIVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN5O4S/c1-18(35-24-8-3-19(15-27)16-28-24)22-9-10-30(17-23(22)20-4-6-21(26)7-5-20)25(32)29-11-13-31(14-12-29)36(2,33)34/h3-8,16,18,22-23,25,32H,9-14,17H2,1-2H3.
What are the key properties of 6-[1-[3-(4-chlorophenyl)-1-[hydroxy-(4-methylsulfonylpiperazin-1-yl)methyl]piperidin-4-yl]ethoxy]pyridine-3-carbonitrile?
6-[1-[3-(4-chlorophenyl)-1-[hydroxy-(4-methylsulfonylpiperazin-1-yl)methyl]piperidin-4-yl]ethoxy]pyridine-3-carbonitrile has a molecular weight of 534.08 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[3-(4-chlorophenyl)-1-[hydroxy-(4-methylsulfonylpiperazin-1-yl)methyl]piperidin-4-yl]ethoxy]pyridine-3-carbonitrile is sourced from PubChem (CID 90754544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).