1,1,1-trifluoro-3-[[3-(oxolan-2-yl)phenyl]methyl-[(3-phenoxyphenyl)methyl]amino]propan-2-ol

C27H28F3NO3 — CID 23378783

IUPAC1,1,1-trifluoro-3-[[3-(oxolan-2-yl)phenyl]methyl-[(3-phenoxyphenyl)methyl]amino]propan-2-ol
SMILESOC(CN(Cc1cccc(Oc2ccccc2)c1)Cc1cccc(C2CCCO2)c1)C(F)(F)F
InChIInChI=1S/C27H28F3NO3/c28-27(29,30)26(32)19-31(17-20-7-4-9-22(15-20)25-13-6-14-33-25)18-21-8-5-12-24(16-21)34-23-10-2-1-3-11-23/h1-5,7-12,15-16,25-26,32H,6,13-14,17-19H2
InChIKeyRMZWDPXJGCRKKF-UHFFFAOYSA-N
MW471.52 g/mol
LogP6.26
Rot. Bonds9

About 1,1,1-trifluoro-3-[[3-(oxolan-2-yl)phenyl]methyl-[(3-phenoxyphenyl)methyl]amino]propan-2-ol

1,1,1-trifluoro-3-[[3-(oxolan-2-yl)phenyl]methyl-[(3-phenoxyphenyl)methyl]amino]propan-2-ol (PubChem CID 23378783) has the molecular formula C27H28F3NO3 and a molecular weight of 471.52 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[[3-(oxolan-2-yl)phenyl]methyl-[(3-phenoxyphenyl)methyl]amino]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[[3-(oxolan-2-yl)phenyl]methyl-[(3-phenoxyphenyl)methyl]amino]propan-2-ol
PubChem CID23378783
Molecular FormulaC27H28F3NO3
Molecular Weight471.52 g/mol
Exact Mass471.20
IUPAC Name1,1,1-trifluoro-3-[[3-(oxolan-2-yl)phenyl]methyl-[(3-phenoxyphenyl)methyl]amino]propan-2-ol
SMILESOC(CN(Cc1cccc(Oc2ccccc2)c1)Cc1cccc(C2CCCO2)c1)C(F)(F)F
InChIInChI=1S/C27H28F3NO3/c28-27(29,30)26(32)19-31(17-20-7-4-9-22(15-20)25-13-6-14-33-25)18-21-8-5-12-24(16-21)34-23-10-2-1-3-11-23/h1-5,7-12,15-16,25-26,32H,6,13-14,17-19H2
InChIKeyRMZWDPXJGCRKKF-UHFFFAOYSA-N
XLogP6.26
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.52
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[[3-(oxolan-2-yl)phenyl]methyl-[(3-phenoxyphenyl)methyl]amino]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[[3-(oxolan-2-yl)phenyl]methyl-[(3-phenoxyphenyl)methyl]amino]propan-2-ol (CID 23378783) is 1,1,1-trifluoro-3-[[3-(oxolan-2-yl)phenyl]methyl-[(3-phenoxyphenyl)methyl]amino]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[[3-(oxolan-2-yl)phenyl]methyl-[(3-phenoxyphenyl)methyl]amino]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[[3-(oxolan-2-yl)phenyl]methyl-[(3-phenoxyphenyl)methyl]amino]propan-2-ol is OC(CN(Cc1cccc(Oc2ccccc2)c1)Cc1cccc(C2CCCO2)c1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-[[3-(oxolan-2-yl)phenyl]methyl-[(3-phenoxyphenyl)methyl]amino]propan-2-ol?
The InChIKey is RMZWDPXJGCRKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO3/c28-27(29,30)26(32)19-31(17-20-7-4-9-22(15-20)25-13-6-14-33-25)18-21-8-5-12-24(16-21)34-23-10-2-1-3-11-23/h1-5,7-12,15-16,25-26,32H,6,13-14,17-19H2.
What are the key properties of 1,1,1-trifluoro-3-[[3-(oxolan-2-yl)phenyl]methyl-[(3-phenoxyphenyl)methyl]amino]propan-2-ol?
1,1,1-trifluoro-3-[[3-(oxolan-2-yl)phenyl]methyl-[(3-phenoxyphenyl)methyl]amino]propan-2-ol has a molecular weight of 471.52 g/mol, XLogP of 6.26, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[[3-(oxolan-2-yl)phenyl]methyl-[(3-phenoxyphenyl)methyl]amino]propan-2-ol is sourced from PubChem (CID 23378783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).