(2R)-1,1,1-trifluoro-3-[[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]propan-2-ol

C28H26F9NO3 — CID 59458732

IUPAC(2R)-1,1,1-trifluoro-3-[[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]propan-2-ol
SMILESCC(C)Oc1cc([C@@](Cc2ccccc2)(NC[C@@H](O)C(F)(F)F)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F
InChIInChI=1S/C28H26F9NO3/c1-16(2)40-23-12-18(8-9-22(23)30)26(14-17-6-4-3-5-7-17,38-15-24(39)27(33,34)35)19-10-20(29)13-21(11-19)41-28(36,37)25(31)32/h3-13,16,24-25,38-39H,14-15H2,1-2H3/t24-,26-/m1/s1
InChIKeyRZZQOPUUGKMRNW-AOYPEHQESA-N
MW595.50 g/mol
LogP6.99
Rot. Bonds12

About (2R)-1,1,1-trifluoro-3-[[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]propan-2-ol

(2R)-1,1,1-trifluoro-3-[[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]propan-2-ol (PubChem CID 59458732) has the molecular formula C28H26F9NO3 and a molecular weight of 595.50 g/mol. Its IUPAC name is (2R)-1,1,1-trifluoro-3-[[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1,1,1-trifluoro-3-[[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]propan-2-ol
PubChem CID59458732
Molecular FormulaC28H26F9NO3
Molecular Weight595.50 g/mol
Exact Mass595.18
IUPAC Name(2R)-1,1,1-trifluoro-3-[[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]propan-2-ol
SMILESCC(C)Oc1cc([C@@](Cc2ccccc2)(NC[C@@H](O)C(F)(F)F)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F
InChIInChI=1S/C28H26F9NO3/c1-16(2)40-23-12-18(8-9-22(23)30)26(14-17-6-4-3-5-7-17,38-15-24(39)27(33,34)35)19-10-20(29)13-21(11-19)41-28(36,37)25(31)32/h3-13,16,24-25,38-39H,14-15H2,1-2H3/t24-,26-/m1/s1
InChIKeyRZZQOPUUGKMRNW-AOYPEHQESA-N
XLogP6.99
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.50
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-1,1,1-trifluoro-3-[[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1,1,1-trifluoro-3-[[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]propan-2-ol?
The IUPAC name of (2R)-1,1,1-trifluoro-3-[[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]propan-2-ol (CID 59458732) is (2R)-1,1,1-trifluoro-3-[[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]propan-2-ol.
What is the SMILES notation for (2R)-1,1,1-trifluoro-3-[[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]propan-2-ol?
The canonical SMILES for (2R)-1,1,1-trifluoro-3-[[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]propan-2-ol is CC(C)Oc1cc([C@@](Cc2ccccc2)(NC[C@@H](O)C(F)(F)F)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F.
What is the InChIKey of (2R)-1,1,1-trifluoro-3-[[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]propan-2-ol?
The InChIKey is RZZQOPUUGKMRNW-AOYPEHQESA-N. The full InChI is InChI=1S/C28H26F9NO3/c1-16(2)40-23-12-18(8-9-22(23)30)26(14-17-6-4-3-5-7-17,38-15-24(39)27(33,34)35)19-10-20(29)13-21(11-19)41-28(36,37)25(31)32/h3-13,16,24-25,38-39H,14-15H2,1-2H3/t24-,26-/m1/s1.
What are the key properties of (2R)-1,1,1-trifluoro-3-[[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]propan-2-ol?
(2R)-1,1,1-trifluoro-3-[[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]propan-2-ol has a molecular weight of 595.50 g/mol, XLogP of 6.99, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,1,1-trifluoro-3-[[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]propan-2-ol is sourced from PubChem (CID 59458732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).