(2R)-1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]anilino]propan-2-ol

C24H17F11N2O2 — CID 10231739

IUPAC(2R)-1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]anilino]propan-2-ol
SMILESO[C@H](CN(Cc1cccc(C(F)(F)C(F)(F)F)c1)c1cccc(Oc2ccnc(C(F)(F)F)c2)c1)C(F)(F)F
InChIInChI=1S/C24H17F11N2O2/c25-21(26,24(33,34)35)15-4-1-3-14(9-15)12-37(13-20(38)23(30,31)32)16-5-2-6-17(10-16)39-18-7-8-36-19(11-18)22(27,28)29/h1-11,20,38H,12-13H2/t20-/m1/s1
InChIKeySHKNMGATJUCZOD-HXUWFJFHSA-N
MW574.39 g/mol
LogP7.48
Rot. Bonds8

About (2R)-1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]anilino]propan-2-ol

(2R)-1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]anilino]propan-2-ol (PubChem CID 10231739) has the molecular formula C24H17F11N2O2 and a molecular weight of 574.39 g/mol. Its IUPAC name is (2R)-1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]anilino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]anilino]propan-2-ol
PubChem CID10231739
Molecular FormulaC24H17F11N2O2
Molecular Weight574.39 g/mol
Exact Mass574.11
IUPAC Name(2R)-1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]anilino]propan-2-ol
SMILESO[C@H](CN(Cc1cccc(C(F)(F)C(F)(F)F)c1)c1cccc(Oc2ccnc(C(F)(F)F)c2)c1)C(F)(F)F
InChIInChI=1S/C24H17F11N2O2/c25-21(26,24(33,34)35)15-4-1-3-14(9-15)12-37(13-20(38)23(30,31)32)16-5-2-6-17(10-16)39-18-7-8-36-19(11-18)22(27,28)29/h1-11,20,38H,12-13H2/t20-/m1/s1
InChIKeySHKNMGATJUCZOD-HXUWFJFHSA-N
XLogP7.48
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.39
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]anilino]propan-2-ol?
The IUPAC name of (2R)-1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]anilino]propan-2-ol (CID 10231739) is (2R)-1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]anilino]propan-2-ol.
What is the SMILES notation for (2R)-1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]anilino]propan-2-ol?
The canonical SMILES for (2R)-1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]anilino]propan-2-ol is O[C@H](CN(Cc1cccc(C(F)(F)C(F)(F)F)c1)c1cccc(Oc2ccnc(C(F)(F)F)c2)c1)C(F)(F)F.
What is the InChIKey of (2R)-1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]anilino]propan-2-ol?
The InChIKey is SHKNMGATJUCZOD-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H17F11N2O2/c25-21(26,24(33,34)35)15-4-1-3-14(9-15)12-37(13-20(38)23(30,31)32)16-5-2-6-17(10-16)39-18-7-8-36-19(11-18)22(27,28)29/h1-11,20,38H,12-13H2/t20-/m1/s1.
What are the key properties of (2R)-1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]anilino]propan-2-ol?
(2R)-1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]anilino]propan-2-ol has a molecular weight of 574.39 g/mol, XLogP of 7.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]anilino]propan-2-ol is sourced from PubChem (CID 10231739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).