1,1,1-trifluoro-3-[(3-phenoxyphenyl)methyl-[(3-thiophen-2-ylphenyl)methyl]amino]propan-2-ol

C27H24F3NO2S — CID 23378778

IUPAC1,1,1-trifluoro-3-[(3-phenoxyphenyl)methyl-[(3-thiophen-2-ylphenyl)methyl]amino]propan-2-ol
SMILESOC(CN(Cc1cccc(Oc2ccccc2)c1)Cc1cccc(-c2cccs2)c1)C(F)(F)F
InChIInChI=1S/C27H24F3NO2S/c28-27(29,30)26(32)19-31(17-20-7-4-9-22(15-20)25-13-6-14-34-25)18-21-8-5-12-24(16-21)33-23-10-2-1-3-11-23/h1-16,26,32H,17-19H2
InChIKeyACKQABPBKJHNHG-UHFFFAOYSA-N
MW483.56 g/mol
LogP7.13
Rot. Bonds9

About 1,1,1-trifluoro-3-[(3-phenoxyphenyl)methyl-[(3-thiophen-2-ylphenyl)methyl]amino]propan-2-ol

1,1,1-trifluoro-3-[(3-phenoxyphenyl)methyl-[(3-thiophen-2-ylphenyl)methyl]amino]propan-2-ol (PubChem CID 23378778) has the molecular formula C27H24F3NO2S and a molecular weight of 483.56 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[(3-phenoxyphenyl)methyl-[(3-thiophen-2-ylphenyl)methyl]amino]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[(3-phenoxyphenyl)methyl-[(3-thiophen-2-ylphenyl)methyl]amino]propan-2-ol
PubChem CID23378778
Molecular FormulaC27H24F3NO2S
Molecular Weight483.56 g/mol
Exact Mass483.15
IUPAC Name1,1,1-trifluoro-3-[(3-phenoxyphenyl)methyl-[(3-thiophen-2-ylphenyl)methyl]amino]propan-2-ol
SMILESOC(CN(Cc1cccc(Oc2ccccc2)c1)Cc1cccc(-c2cccs2)c1)C(F)(F)F
InChIInChI=1S/C27H24F3NO2S/c28-27(29,30)26(32)19-31(17-20-7-4-9-22(15-20)25-13-6-14-34-25)18-21-8-5-12-24(16-21)33-23-10-2-1-3-11-23/h1-16,26,32H,17-19H2
InChIKeyACKQABPBKJHNHG-UHFFFAOYSA-N
XLogP7.13
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.56
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1,1,1-trifluoro-3-[(3-phenoxyphenyl)methyl-[(3-thiophen-2-ylphenyl)methyl]amino]propan-2-ol with MolForge

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Related Compounds

[(2R)-1-[[4-[[3-(benzenesulfonylmethyl)-5-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]pyrrolidin-2-yl]methanol
CID 168274011
1,1,1-Trifluoro-3-[(3-phenoxyphenyl)[3-(2-thienyl)benzyl]amino]-2-propanol
CID 10073382
3-[6-thiophen-2-yl-1-[[3-(trifluoromethoxy)phenyl]methyl]-3,6-dihydro-2H-pyridin-4-yl]propan-1-ol
CID 23975613
N-benzhydryl-3-phenyl-N-(3-thiophen-3-ylprop-2-ynyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 155930975
[4-[6-thiophen-2-yl-1-[[3-(trifluoromethoxy)phenyl]methyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methanol
CID 23748774
3-[[(2R)-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
CID 26350286
1-{[(4-Fluorophenyl)methyl][(5-methylthiophen-2-YL)methyl]amino}-3-phenoxypropan-2-OL
CID 46007497
1-{[(4-Fluorophenyl)methyl][(thiophen-2-YL)methyl]amino}-3-(4-methoxyphenoxy)propan-2-OL
CID 46007796
1-{[(4-Fluorophenyl)methyl][(thiophen-2-YL)methyl]amino}-3-(2-methylphenoxy)propan-2-OL
CID 46007797
1-[3-[(3-fluorophenyl)methoxy]phenyl]-N-(thiophen-2-ylmethyl)methanamine
CID 11484228
1,1,1-Trifluoro-3-[[3-(oxolan-2-yl)phenyl]methyl-[(3-phenoxyphenyl)methyl]amino]propan-2-ol
CID 23378783
6-methyl-4-[3-(trifluoromethyl)phenoxy]-5,7-dihydro-4H-thieno[2,3-c]pyridine
CID 68411169

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[(3-phenoxyphenyl)methyl-[(3-thiophen-2-ylphenyl)methyl]amino]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[(3-phenoxyphenyl)methyl-[(3-thiophen-2-ylphenyl)methyl]amino]propan-2-ol (CID 23378778) is 1,1,1-trifluoro-3-[(3-phenoxyphenyl)methyl-[(3-thiophen-2-ylphenyl)methyl]amino]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[(3-phenoxyphenyl)methyl-[(3-thiophen-2-ylphenyl)methyl]amino]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[(3-phenoxyphenyl)methyl-[(3-thiophen-2-ylphenyl)methyl]amino]propan-2-ol is OC(CN(Cc1cccc(Oc2ccccc2)c1)Cc1cccc(-c2cccs2)c1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-[(3-phenoxyphenyl)methyl-[(3-thiophen-2-ylphenyl)methyl]amino]propan-2-ol?
The InChIKey is ACKQABPBKJHNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3NO2S/c28-27(29,30)26(32)19-31(17-20-7-4-9-22(15-20)25-13-6-14-34-25)18-21-8-5-12-24(16-21)33-23-10-2-1-3-11-23/h1-16,26,32H,17-19H2.
What are the key properties of 1,1,1-trifluoro-3-[(3-phenoxyphenyl)methyl-[(3-thiophen-2-ylphenyl)methyl]amino]propan-2-ol?
1,1,1-trifluoro-3-[(3-phenoxyphenyl)methyl-[(3-thiophen-2-ylphenyl)methyl]amino]propan-2-ol has a molecular weight of 483.56 g/mol, XLogP of 7.13, 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-phenoxyphenyl)methyl-[(3-thiophen-2-ylphenyl)methyl]amino]propan-2-ol is sourced from PubChem (CID 23378778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).