1-[(2R)-3-phenyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]triazol-1-yl]propyl]piperidine

C24H27F3N4OS — CID 170636568

IUPAC1-[(2R)-3-phenyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]triazol-1-yl]propyl]piperidine
SMILESO=S(Cc1cn([C@H](Cc2ccccc2)CN2CCCCC2)nn1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H27F3N4OS/c25-24(26,27)20-10-7-11-23(15-20)33(32)18-21-16-31(29-28-21)22(14-19-8-3-1-4-9-19)17-30-12-5-2-6-13-30/h1,3-4,7-11,15-16,22H,2,5-6,12-14,17-18H2/t22-,33?/m1/s1
InChIKeyXJIVQNJHXUTVPC-LWMFVPLKSA-N
MW476.57 g/mol
LogP4.87
Rot. Bonds8

About 1-[(2R)-3-phenyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]triazol-1-yl]propyl]piperidine

1-[(2R)-3-phenyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]triazol-1-yl]propyl]piperidine (PubChem CID 170636568) has the molecular formula C24H27F3N4OS and a molecular weight of 476.57 g/mol. Its IUPAC name is 1-[(2R)-3-phenyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]triazol-1-yl]propyl]piperidine.

Molecular Properties

Compound Name1-[(2R)-3-phenyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]triazol-1-yl]propyl]piperidine
PubChem CID170636568
Molecular FormulaC24H27F3N4OS
Molecular Weight476.57 g/mol
Exact Mass476.19
IUPAC Name1-[(2R)-3-phenyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]triazol-1-yl]propyl]piperidine
SMILESO=S(Cc1cn([C@H](Cc2ccccc2)CN2CCCCC2)nn1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H27F3N4OS/c25-24(26,27)20-10-7-11-23(15-20)33(32)18-21-16-31(29-28-21)22(14-19-8-3-1-4-9-19)17-30-12-5-2-6-13-30/h1,3-4,7-11,15-16,22H,2,5-6,12-14,17-18H2/t22-,33?/m1/s1
InChIKeyXJIVQNJHXUTVPC-LWMFVPLKSA-N
XLogP4.87
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-3-phenyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]triazol-1-yl]propyl]piperidine?
The IUPAC name of 1-[(2R)-3-phenyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]triazol-1-yl]propyl]piperidine (CID 170636568) is 1-[(2R)-3-phenyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]triazol-1-yl]propyl]piperidine.
What is the SMILES notation for 1-[(2R)-3-phenyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]triazol-1-yl]propyl]piperidine?
The canonical SMILES for 1-[(2R)-3-phenyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]triazol-1-yl]propyl]piperidine is O=S(Cc1cn([C@H](Cc2ccccc2)CN2CCCCC2)nn1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[(2R)-3-phenyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]triazol-1-yl]propyl]piperidine?
The InChIKey is XJIVQNJHXUTVPC-LWMFVPLKSA-N. The full InChI is InChI=1S/C24H27F3N4OS/c25-24(26,27)20-10-7-11-23(15-20)33(32)18-21-16-31(29-28-21)22(14-19-8-3-1-4-9-19)17-30-12-5-2-6-13-30/h1,3-4,7-11,15-16,22H,2,5-6,12-14,17-18H2/t22-,33?/m1/s1.
What are the key properties of 1-[(2R)-3-phenyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]triazol-1-yl]propyl]piperidine?
1-[(2R)-3-phenyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]triazol-1-yl]propyl]piperidine has a molecular weight of 476.57 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-3-phenyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]triazol-1-yl]propyl]piperidine is sourced from PubChem (CID 170636568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).