1,1,1-trifluoro-3-[N-[[3-(furan-2-yl)-4-morpholin-4-ylphenyl]methyl]-3-phenoxyanilino]propan-2-ol

C30H29F3N2O4 — CID 23506091

IUPAC1,1,1-trifluoro-3-[N-[[3-(furan-2-yl)-4-morpholin-4-ylphenyl]methyl]-3-phenoxyanilino]propan-2-ol
SMILESOC(CN(Cc1ccc(N2CCOCC2)c(-c2ccco2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C30H29F3N2O4/c31-30(32,33)29(36)21-35(23-6-4-9-25(19-23)39-24-7-2-1-3-8-24)20-22-11-12-27(34-13-16-37-17-14-34)26(18-22)28-10-5-15-38-28/h1-12,15,18-19,29,36H,13-14,16-17,20-21H2
InChIKeyLFEQRRUBHUAAAB-UHFFFAOYSA-N
MW538.57 g/mol
LogP6.51
Rot. Bonds9

About 1,1,1-trifluoro-3-[N-[[3-(furan-2-yl)-4-morpholin-4-ylphenyl]methyl]-3-phenoxyanilino]propan-2-ol

1,1,1-trifluoro-3-[N-[[3-(furan-2-yl)-4-morpholin-4-ylphenyl]methyl]-3-phenoxyanilino]propan-2-ol (PubChem CID 23506091) has the molecular formula C30H29F3N2O4 and a molecular weight of 538.57 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[N-[[3-(furan-2-yl)-4-morpholin-4-ylphenyl]methyl]-3-phenoxyanilino]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[N-[[3-(furan-2-yl)-4-morpholin-4-ylphenyl]methyl]-3-phenoxyanilino]propan-2-ol
PubChem CID23506091
Molecular FormulaC30H29F3N2O4
Molecular Weight538.57 g/mol
Exact Mass538.21
IUPAC Name1,1,1-trifluoro-3-[N-[[3-(furan-2-yl)-4-morpholin-4-ylphenyl]methyl]-3-phenoxyanilino]propan-2-ol
SMILESOC(CN(Cc1ccc(N2CCOCC2)c(-c2ccco2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C30H29F3N2O4/c31-30(32,33)29(36)21-35(23-6-4-9-25(19-23)39-24-7-2-1-3-8-24)20-22-11-12-27(34-13-16-37-17-14-34)26(18-22)28-10-5-15-38-28/h1-12,15,18-19,29,36H,13-14,16-17,20-21H2
InChIKeyLFEQRRUBHUAAAB-UHFFFAOYSA-N
XLogP6.51
TPSA58.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.57
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[N-[[3-(furan-2-yl)-4-morpholin-4-ylphenyl]methyl]-3-phenoxyanilino]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[N-[[3-(furan-2-yl)-4-morpholin-4-ylphenyl]methyl]-3-phenoxyanilino]propan-2-ol (CID 23506091) is 1,1,1-trifluoro-3-[N-[[3-(furan-2-yl)-4-morpholin-4-ylphenyl]methyl]-3-phenoxyanilino]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[N-[[3-(furan-2-yl)-4-morpholin-4-ylphenyl]methyl]-3-phenoxyanilino]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[N-[[3-(furan-2-yl)-4-morpholin-4-ylphenyl]methyl]-3-phenoxyanilino]propan-2-ol is OC(CN(Cc1ccc(N2CCOCC2)c(-c2ccco2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-[N-[[3-(furan-2-yl)-4-morpholin-4-ylphenyl]methyl]-3-phenoxyanilino]propan-2-ol?
The InChIKey is LFEQRRUBHUAAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N2O4/c31-30(32,33)29(36)21-35(23-6-4-9-25(19-23)39-24-7-2-1-3-8-24)20-22-11-12-27(34-13-16-37-17-14-34)26(18-22)28-10-5-15-38-28/h1-12,15,18-19,29,36H,13-14,16-17,20-21H2.
What are the key properties of 1,1,1-trifluoro-3-[N-[[3-(furan-2-yl)-4-morpholin-4-ylphenyl]methyl]-3-phenoxyanilino]propan-2-ol?
1,1,1-trifluoro-3-[N-[[3-(furan-2-yl)-4-morpholin-4-ylphenyl]methyl]-3-phenoxyanilino]propan-2-ol has a molecular weight of 538.57 g/mol, XLogP of 6.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[N-[[3-(furan-2-yl)-4-morpholin-4-ylphenyl]methyl]-3-phenoxyanilino]propan-2-ol is sourced from PubChem (CID 23506091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).