3-(3-ethyl-4-pyridinyl)-5-[2-[[2-(trifluoromethyl)phenyl]sulfanylamino]propan-2-yl]phenol

C23H23F3N2OS — CID 145433807

IUPAC3-(3-ethyl-4-pyridinyl)-5-[2-[[2-(trifluoromethyl)phenyl]sulfanylamino]propan-2-yl]phenol
SMILESCCc1cnccc1-c1cc(O)cc(C(C)(C)NSc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C23H23F3N2OS/c1-4-15-14-27-10-9-19(15)16-11-17(13-18(29)12-16)22(2,3)28-30-21-8-6-5-7-20(21)23(24,25)26/h5-14,28-29H,4H2,1-3H3
InChIKeyURBAQOZUICNFGI-UHFFFAOYSA-N
MW432.51 g/mol
LogP6.57
Rot. Bonds6

About 3-(3-ethyl-4-pyridinyl)-5-[2-[[2-(trifluoromethyl)phenyl]sulfanylamino]propan-2-yl]phenol

3-(3-ethyl-4-pyridinyl)-5-[2-[[2-(trifluoromethyl)phenyl]sulfanylamino]propan-2-yl]phenol (PubChem CID 145433807) has the molecular formula C23H23F3N2OS and a molecular weight of 432.51 g/mol. Its IUPAC name is 3-(3-ethyl-4-pyridinyl)-5-[2-[[2-(trifluoromethyl)phenyl]sulfanylamino]propan-2-yl]phenol.

Molecular Properties

Compound Name3-(3-ethyl-4-pyridinyl)-5-[2-[[2-(trifluoromethyl)phenyl]sulfanylamino]propan-2-yl]phenol
PubChem CID145433807
Molecular FormulaC23H23F3N2OS
Molecular Weight432.51 g/mol
Exact Mass432.15
IUPAC Name3-(3-ethyl-4-pyridinyl)-5-[2-[[2-(trifluoromethyl)phenyl]sulfanylamino]propan-2-yl]phenol
SMILESCCc1cnccc1-c1cc(O)cc(C(C)(C)NSc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C23H23F3N2OS/c1-4-15-14-27-10-9-19(15)16-11-17(13-18(29)12-16)22(2,3)28-30-21-8-6-5-7-20(21)23(24,25)26/h5-14,28-29H,4H2,1-3H3
InChIKeyURBAQOZUICNFGI-UHFFFAOYSA-N
XLogP6.57
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.51
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-4-pyridinyl)-5-[2-[[2-(trifluoromethyl)phenyl]sulfanylamino]propan-2-yl]phenol?
The IUPAC name of 3-(3-ethyl-4-pyridinyl)-5-[2-[[2-(trifluoromethyl)phenyl]sulfanylamino]propan-2-yl]phenol (CID 145433807) is 3-(3-ethyl-4-pyridinyl)-5-[2-[[2-(trifluoromethyl)phenyl]sulfanylamino]propan-2-yl]phenol.
What is the SMILES notation for 3-(3-ethyl-4-pyridinyl)-5-[2-[[2-(trifluoromethyl)phenyl]sulfanylamino]propan-2-yl]phenol?
The canonical SMILES for 3-(3-ethyl-4-pyridinyl)-5-[2-[[2-(trifluoromethyl)phenyl]sulfanylamino]propan-2-yl]phenol is CCc1cnccc1-c1cc(O)cc(C(C)(C)NSc2ccccc2C(F)(F)F)c1.
What is the InChIKey of 3-(3-ethyl-4-pyridinyl)-5-[2-[[2-(trifluoromethyl)phenyl]sulfanylamino]propan-2-yl]phenol?
The InChIKey is URBAQOZUICNFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2OS/c1-4-15-14-27-10-9-19(15)16-11-17(13-18(29)12-16)22(2,3)28-30-21-8-6-5-7-20(21)23(24,25)26/h5-14,28-29H,4H2,1-3H3.
What are the key properties of 3-(3-ethyl-4-pyridinyl)-5-[2-[[2-(trifluoromethyl)phenyl]sulfanylamino]propan-2-yl]phenol?
3-(3-ethyl-4-pyridinyl)-5-[2-[[2-(trifluoromethyl)phenyl]sulfanylamino]propan-2-yl]phenol has a molecular weight of 432.51 g/mol, XLogP of 6.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-4-pyridinyl)-5-[2-[[2-(trifluoromethyl)phenyl]sulfanylamino]propan-2-yl]phenol is sourced from PubChem (CID 145433807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).