[5-[[cyclopropyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-yl]-bis(3-fluorophenyl)methanol

C29H27F2NO2 — CID 46017671

IUPAC[5-[[cyclopropyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-yl]-bis(3-fluorophenyl)methanol
SMILESCc1ccc(CN(Cc2ccc(C(O)(c3cccc(F)c3)c3cccc(F)c3)o2)C2CC2)cc1
InChIInChI=1S/C29H27F2NO2/c1-20-8-10-21(11-9-20)18-32(26-12-13-26)19-27-14-15-28(34-27)29(33,22-4-2-6-24(30)16-22)23-5-3-7-25(31)17-23/h2-11,14-17,26,33H,12-13,18-19H2,1H3
InChIKeyOKHWKEVASIQOTA-UHFFFAOYSA-N
MW459.54 g/mol
LogP6.32
Rot. Bonds8

About [5-[[cyclopropyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-yl]-bis(3-fluorophenyl)methanol

[5-[[cyclopropyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-yl]-bis(3-fluorophenyl)methanol (PubChem CID 46017671) has the molecular formula C29H27F2NO2 and a molecular weight of 459.54 g/mol. Its IUPAC name is [5-[[cyclopropyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-yl]-bis(3-fluorophenyl)methanol.

Molecular Properties

Compound Name[5-[[cyclopropyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-yl]-bis(3-fluorophenyl)methanol
PubChem CID46017671
Molecular FormulaC29H27F2NO2
Molecular Weight459.54 g/mol
Exact Mass459.20
IUPAC Name[5-[[cyclopropyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-yl]-bis(3-fluorophenyl)methanol
SMILESCc1ccc(CN(Cc2ccc(C(O)(c3cccc(F)c3)c3cccc(F)c3)o2)C2CC2)cc1
InChIInChI=1S/C29H27F2NO2/c1-20-8-10-21(11-9-20)18-32(26-12-13-26)19-27-14-15-28(34-27)29(33,22-4-2-6-24(30)16-22)23-5-3-7-25(31)17-23/h2-11,14-17,26,33H,12-13,18-19H2,1H3
InChIKeyOKHWKEVASIQOTA-UHFFFAOYSA-N
XLogP6.32
TPSA36.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-[[cyclopropyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-yl]-bis(3-fluorophenyl)methanol?
The IUPAC name of [5-[[cyclopropyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-yl]-bis(3-fluorophenyl)methanol (CID 46017671) is [5-[[cyclopropyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-yl]-bis(3-fluorophenyl)methanol.
What is the SMILES notation for [5-[[cyclopropyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-yl]-bis(3-fluorophenyl)methanol?
The canonical SMILES for [5-[[cyclopropyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-yl]-bis(3-fluorophenyl)methanol is Cc1ccc(CN(Cc2ccc(C(O)(c3cccc(F)c3)c3cccc(F)c3)o2)C2CC2)cc1.
What is the InChIKey of [5-[[cyclopropyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-yl]-bis(3-fluorophenyl)methanol?
The InChIKey is OKHWKEVASIQOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2NO2/c1-20-8-10-21(11-9-20)18-32(26-12-13-26)19-27-14-15-28(34-27)29(33,22-4-2-6-24(30)16-22)23-5-3-7-25(31)17-23/h2-11,14-17,26,33H,12-13,18-19H2,1H3.
What are the key properties of [5-[[cyclopropyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-yl]-bis(3-fluorophenyl)methanol?
[5-[[cyclopropyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-yl]-bis(3-fluorophenyl)methanol has a molecular weight of 459.54 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[cyclopropyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-yl]-bis(3-fluorophenyl)methanol is sourced from PubChem (CID 46017671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).