[(3S,4S)-3-(4-chlorophenyl)-4-[(1S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

C25H30ClF3N4O4S — CID 46870610

IUPAC[(3S,4S)-3-(4-chlorophenyl)-4-[(1S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESC[C@H](Oc1ccc(C(F)(F)F)cn1)[C@H]1CCN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H30ClF3N4O4S/c1-17(37-23-8-5-19(15-30-23)25(27,28)29)21-9-10-32(16-22(21)18-3-6-20(26)7-4-18)24(34)31-11-13-33(14-12-31)38(2,35)36/h3-8,15,17,21-22H,9-14,16H2,1-2H3/t17-,21+,22+/m0/s1
InChIKeySXUYTNUPWVPYJL-MTNREXPMSA-N
MW575.05 g/mol
LogP4.32
Rot. Bonds5

About [(3S,4S)-3-(4-chlorophenyl)-4-[(1S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

[(3S,4S)-3-(4-chlorophenyl)-4-[(1S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 46870610) has the molecular formula C25H30ClF3N4O4S and a molecular weight of 575.05 g/mol. Its IUPAC name is [(3S,4S)-3-(4-chlorophenyl)-4-[(1S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3-(4-chlorophenyl)-4-[(1S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID46870610
Molecular FormulaC25H30ClF3N4O4S
Molecular Weight575.05 g/mol
Exact Mass574.16
IUPAC Name[(3S,4S)-3-(4-chlorophenyl)-4-[(1S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESC[C@H](Oc1ccc(C(F)(F)F)cn1)[C@H]1CCN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H30ClF3N4O4S/c1-17(37-23-8-5-19(15-30-23)25(27,28)29)21-9-10-32(16-22(21)18-3-6-20(26)7-4-18)24(34)31-11-13-33(14-12-31)38(2,35)36/h3-8,15,17,21-22H,9-14,16H2,1-2H3/t17-,21+,22+/m0/s1
InChIKeySXUYTNUPWVPYJL-MTNREXPMSA-N
XLogP4.32
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.05
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3S,4S)-3-(4-chlorophenyl)-4-[(1S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(4-chlorophenyl)-4-[(1S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [(3S,4S)-3-(4-chlorophenyl)-4-[(1S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 46870610) is [(3S,4S)-3-(4-chlorophenyl)-4-[(1S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [(3S,4S)-3-(4-chlorophenyl)-4-[(1S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [(3S,4S)-3-(4-chlorophenyl)-4-[(1S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is C[C@H](Oc1ccc(C(F)(F)F)cn1)[C@H]1CCN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of [(3S,4S)-3-(4-chlorophenyl)-4-[(1S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is SXUYTNUPWVPYJL-MTNREXPMSA-N. The full InChI is InChI=1S/C25H30ClF3N4O4S/c1-17(37-23-8-5-19(15-30-23)25(27,28)29)21-9-10-32(16-22(21)18-3-6-20(26)7-4-18)24(34)31-11-13-33(14-12-31)38(2,35)36/h3-8,15,17,21-22H,9-14,16H2,1-2H3/t17-,21+,22+/m0/s1.
What are the key properties of [(3S,4S)-3-(4-chlorophenyl)-4-[(1S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
[(3S,4S)-3-(4-chlorophenyl)-4-[(1S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 575.05 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-(4-chlorophenyl)-4-[(1S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 46870610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).