6-[(1S)-1-[(3S,4S)-3-(4-chlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)piperidin-4-yl]ethoxy]pyridine-3-carbonitrile

C25H30ClN5O4S — CID 46870796

IUPAC6-[(1S)-1-[(3S,4S)-3-(4-chlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)piperidin-4-yl]ethoxy]pyridine-3-carbonitrile
SMILESC[C@H](Oc1ccc(C#N)cn1)[C@H]1CCN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H30ClN5O4S/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/h3-8,16,18,22-23H,9-14,17H2,1-2H3/t18-,22+,23+/m0/s1
InChIKeyADPRVFFIZWLSFK-CDNPAEQRSA-N
MW532.07 g/mol
LogP3.18
Rot. Bonds5

About 6-[(1S)-1-[(3S,4S)-3-(4-chlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)piperidin-4-yl]ethoxy]pyridine-3-carbonitrile

6-[(1S)-1-[(3S,4S)-3-(4-chlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)piperidin-4-yl]ethoxy]pyridine-3-carbonitrile (PubChem CID 46870796) has the molecular formula C25H30ClN5O4S and a molecular weight of 532.07 g/mol. Its IUPAC name is 6-[(1S)-1-[(3S,4S)-3-(4-chlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)piperidin-4-yl]ethoxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(1S)-1-[(3S,4S)-3-(4-chlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)piperidin-4-yl]ethoxy]pyridine-3-carbonitrile
PubChem CID46870796
Molecular FormulaC25H30ClN5O4S
Molecular Weight532.07 g/mol
Exact Mass531.17
IUPAC Name6-[(1S)-1-[(3S,4S)-3-(4-chlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)piperidin-4-yl]ethoxy]pyridine-3-carbonitrile
SMILESC[C@H](Oc1ccc(C#N)cn1)[C@H]1CCN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H30ClN5O4S/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/h3-8,16,18,22-23H,9-14,17H2,1-2H3/t18-,22+,23+/m0/s1
InChIKeyADPRVFFIZWLSFK-CDNPAEQRSA-N
XLogP3.18
TPSA106.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.07
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-[(1S)-1-[(3S,4S)-3-(4-chlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)piperidin-4-yl]ethoxy]pyridine-3-carbonitrile?
The IUPAC name of 6-[(1S)-1-[(3S,4S)-3-(4-chlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)piperidin-4-yl]ethoxy]pyridine-3-carbonitrile (CID 46870796) is 6-[(1S)-1-[(3S,4S)-3-(4-chlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)piperidin-4-yl]ethoxy]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(1S)-1-[(3S,4S)-3-(4-chlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)piperidin-4-yl]ethoxy]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(1S)-1-[(3S,4S)-3-(4-chlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)piperidin-4-yl]ethoxy]pyridine-3-carbonitrile is C[C@H](Oc1ccc(C#N)cn1)[C@H]1CCN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of 6-[(1S)-1-[(3S,4S)-3-(4-chlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)piperidin-4-yl]ethoxy]pyridine-3-carbonitrile?
The InChIKey is ADPRVFFIZWLSFK-CDNPAEQRSA-N. The full InChI is InChI=1S/C25H30ClN5O4S/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/h3-8,16,18,22-23H,9-14,17H2,1-2H3/t18-,22+,23+/m0/s1.
What are the key properties of 6-[(1S)-1-[(3S,4S)-3-(4-chlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)piperidin-4-yl]ethoxy]pyridine-3-carbonitrile?
6-[(1S)-1-[(3S,4S)-3-(4-chlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)piperidin-4-yl]ethoxy]pyridine-3-carbonitrile has a molecular weight of 532.07 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-[(3S,4S)-3-(4-chlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)piperidin-4-yl]ethoxy]pyridine-3-carbonitrile is sourced from PubChem (CID 46870796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).