4-propylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]piperazin-2-one

C23H27F3N4O4S — CID 58456717

IUPAC4-propylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]piperazin-2-one
SMILESCCCS(=O)(=O)N1CCN(c2ccc(OC3CN(Cc4ccc(C(F)(F)F)cc4)C3)cn2)C(=O)C1
InChIInChI=1S/C23H27F3N4O4S/c1-2-11-35(32,33)29-9-10-30(22(31)16-29)21-8-7-19(12-27-21)34-20-14-28(15-20)13-17-3-5-18(6-4-17)23(24,25)26/h3-8,12,20H,2,9-11,13-16H2,1H3
InChIKeyXBIALPHDDHGCCI-UHFFFAOYSA-N
MW512.55 g/mol
LogP2.75
Rot. Bonds8

About 4-propylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]piperazin-2-one

4-propylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]piperazin-2-one (PubChem CID 58456717) has the molecular formula C23H27F3N4O4S and a molecular weight of 512.55 g/mol. Its IUPAC name is 4-propylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]piperazin-2-one.

Molecular Properties

Compound Name4-propylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]piperazin-2-one
PubChem CID58456717
Molecular FormulaC23H27F3N4O4S
Molecular Weight512.55 g/mol
Exact Mass512.17
IUPAC Name4-propylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]piperazin-2-one
SMILESCCCS(=O)(=O)N1CCN(c2ccc(OC3CN(Cc4ccc(C(F)(F)F)cc4)C3)cn2)C(=O)C1
InChIInChI=1S/C23H27F3N4O4S/c1-2-11-35(32,33)29-9-10-30(22(31)16-29)21-8-7-19(12-27-21)34-20-14-28(15-20)13-17-3-5-18(6-4-17)23(24,25)26/h3-8,12,20H,2,9-11,13-16H2,1H3
InChIKeyXBIALPHDDHGCCI-UHFFFAOYSA-N
XLogP2.75
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.55
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-propylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]piperazin-2-one?
The IUPAC name of 4-propylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]piperazin-2-one (CID 58456717) is 4-propylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]piperazin-2-one.
What is the SMILES notation for 4-propylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]piperazin-2-one?
The canonical SMILES for 4-propylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]piperazin-2-one is CCCS(=O)(=O)N1CCN(c2ccc(OC3CN(Cc4ccc(C(F)(F)F)cc4)C3)cn2)C(=O)C1.
What is the InChIKey of 4-propylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]piperazin-2-one?
The InChIKey is XBIALPHDDHGCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O4S/c1-2-11-35(32,33)29-9-10-30(22(31)16-29)21-8-7-19(12-27-21)34-20-14-28(15-20)13-17-3-5-18(6-4-17)23(24,25)26/h3-8,12,20H,2,9-11,13-16H2,1H3.
What are the key properties of 4-propylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]piperazin-2-one?
4-propylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]piperazin-2-one has a molecular weight of 512.55 g/mol, XLogP of 2.75, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]piperazin-2-one is sourced from PubChem (CID 58456717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).