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

C24H27F3N4S — CID 170636584

IUPAC1-[(2R)-3-phenyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]triazol-1-yl]propyl]piperidine
SMILESFC(F)(F)c1cccc(SCc2cn([C@H](Cc3ccccc3)CN3CCCCC3)nn2)c1
InChIInChI=1S/C24H27F3N4S/c25-24(26,27)20-10-7-11-23(15-20)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-/m1/s1
InChIKeyKTXHMSWTJWCZCC-JOCHJYFZSA-N
MW460.57 g/mol
LogP5.86
Rot. Bonds8

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

1-[(2R)-3-phenyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]triazol-1-yl]propyl]piperidine (PubChem CID 170636584) has the molecular formula C24H27F3N4S and a molecular weight of 460.57 g/mol. Its IUPAC name is 1-[(2R)-3-phenyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]triazol-1-yl]propyl]piperidine.

Molecular Properties

Compound Name1-[(2R)-3-phenyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]triazol-1-yl]propyl]piperidine
PubChem CID170636584
Molecular FormulaC24H27F3N4S
Molecular Weight460.57 g/mol
Exact Mass460.19
IUPAC Name1-[(2R)-3-phenyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]triazol-1-yl]propyl]piperidine
SMILESFC(F)(F)c1cccc(SCc2cn([C@H](Cc3ccccc3)CN3CCCCC3)nn2)c1
InChIInChI=1S/C24H27F3N4S/c25-24(26,27)20-10-7-11-23(15-20)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-/m1/s1
InChIKeyKTXHMSWTJWCZCC-JOCHJYFZSA-N
XLogP5.86
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 55.86
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]sulfanylmethyl]triazol-1-yl]propyl]piperidine?
The IUPAC name of 1-[(2R)-3-phenyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]triazol-1-yl]propyl]piperidine (CID 170636584) is 1-[(2R)-3-phenyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]triazol-1-yl]propyl]piperidine.
What is the SMILES notation for 1-[(2R)-3-phenyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]triazol-1-yl]propyl]piperidine?
The canonical SMILES for 1-[(2R)-3-phenyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]triazol-1-yl]propyl]piperidine is FC(F)(F)c1cccc(SCc2cn([C@H](Cc3ccccc3)CN3CCCCC3)nn2)c1.
What is the InChIKey of 1-[(2R)-3-phenyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]triazol-1-yl]propyl]piperidine?
The InChIKey is KTXHMSWTJWCZCC-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H27F3N4S/c25-24(26,27)20-10-7-11-23(15-20)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-/m1/s1.
What are the key properties of 1-[(2R)-3-phenyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]triazol-1-yl]propyl]piperidine?
1-[(2R)-3-phenyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]triazol-1-yl]propyl]piperidine has a molecular weight of 460.57 g/mol, XLogP of 5.86, 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]sulfanylmethyl]triazol-1-yl]propyl]piperidine is sourced from PubChem (CID 170636584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).