1,1,1-trifluoro-3-[N-[[3-(1-methylpyrrol-2-yl)phenyl]methyl]-3-phenoxyanilino]propan-2-ol

C27H25F3N2O2 — CID 23506031

IUPAC1,1,1-trifluoro-3-[N-[[3-(1-methylpyrrol-2-yl)phenyl]methyl]-3-phenoxyanilino]propan-2-ol
SMILESCn1cccc1-c1cccc(CN(CC(O)C(F)(F)F)c2cccc(Oc3ccccc3)c2)c1
InChIInChI=1S/C27H25F3N2O2/c1-31-15-7-14-25(31)21-9-5-8-20(16-21)18-32(19-26(33)27(28,29)30)22-10-6-13-24(17-22)34-23-11-3-2-4-12-23/h2-17,26,33H,18-19H2,1H3
InChIKeyQPJIMIBFHORPSY-UHFFFAOYSA-N
MW466.50 g/mol
LogP6.41
Rot. Bonds8

About 1,1,1-trifluoro-3-[N-[[3-(1-methylpyrrol-2-yl)phenyl]methyl]-3-phenoxyanilino]propan-2-ol

1,1,1-trifluoro-3-[N-[[3-(1-methylpyrrol-2-yl)phenyl]methyl]-3-phenoxyanilino]propan-2-ol (PubChem CID 23506031) has the molecular formula C27H25F3N2O2 and a molecular weight of 466.50 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[N-[[3-(1-methylpyrrol-2-yl)phenyl]methyl]-3-phenoxyanilino]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[N-[[3-(1-methylpyrrol-2-yl)phenyl]methyl]-3-phenoxyanilino]propan-2-ol
PubChem CID23506031
Molecular FormulaC27H25F3N2O2
Molecular Weight466.50 g/mol
Exact Mass466.19
IUPAC Name1,1,1-trifluoro-3-[N-[[3-(1-methylpyrrol-2-yl)phenyl]methyl]-3-phenoxyanilino]propan-2-ol
SMILESCn1cccc1-c1cccc(CN(CC(O)C(F)(F)F)c2cccc(Oc3ccccc3)c2)c1
InChIInChI=1S/C27H25F3N2O2/c1-31-15-7-14-25(31)21-9-5-8-20(16-21)18-32(19-26(33)27(28,29)30)22-10-6-13-24(17-22)34-23-11-3-2-4-12-23/h2-17,26,33H,18-19H2,1H3
InChIKeyQPJIMIBFHORPSY-UHFFFAOYSA-N
XLogP6.41
TPSA37.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.50
LogP ≤ 56.41
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-[N-[[3-(1-methylpyrrol-2-yl)phenyl]methyl]-3-phenoxyanilino]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[N-[[3-(1-methylpyrrol-2-yl)phenyl]methyl]-3-phenoxyanilino]propan-2-ol (CID 23506031) is 1,1,1-trifluoro-3-[N-[[3-(1-methylpyrrol-2-yl)phenyl]methyl]-3-phenoxyanilino]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[N-[[3-(1-methylpyrrol-2-yl)phenyl]methyl]-3-phenoxyanilino]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[N-[[3-(1-methylpyrrol-2-yl)phenyl]methyl]-3-phenoxyanilino]propan-2-ol is Cn1cccc1-c1cccc(CN(CC(O)C(F)(F)F)c2cccc(Oc3ccccc3)c2)c1.
What is the InChIKey of 1,1,1-trifluoro-3-[N-[[3-(1-methylpyrrol-2-yl)phenyl]methyl]-3-phenoxyanilino]propan-2-ol?
The InChIKey is QPJIMIBFHORPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O2/c1-31-15-7-14-25(31)21-9-5-8-20(16-21)18-32(19-26(33)27(28,29)30)22-10-6-13-24(17-22)34-23-11-3-2-4-12-23/h2-17,26,33H,18-19H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-[N-[[3-(1-methylpyrrol-2-yl)phenyl]methyl]-3-phenoxyanilino]propan-2-ol?
1,1,1-trifluoro-3-[N-[[3-(1-methylpyrrol-2-yl)phenyl]methyl]-3-phenoxyanilino]propan-2-ol has a molecular weight of 466.50 g/mol, XLogP of 6.41, 8 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-[N-[[3-(1-methylpyrrol-2-yl)phenyl]methyl]-3-phenoxyanilino]propan-2-ol is sourced from PubChem (CID 23506031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).