2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol

C31H36F2N2O2 — CID 70058335

IUPAC2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(CN1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)O2
InChIInChI=1S/C31H36F2N2O2/c1-20-21(2)30-27(22(3)29(20)36)13-14-31(4,37-30)19-34-15-17-35(18-16-34)28(23-5-9-25(32)10-6-23)24-7-11-26(33)12-8-24/h5-12,28,36H,13-19H2,1-4H3
InChIKeyFRKMXFFVPAGLDL-UHFFFAOYSA-N
MW506.64 g/mol
LogP6.09
Rot. Bonds5

About 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol

2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol (PubChem CID 70058335) has the molecular formula C31H36F2N2O2 and a molecular weight of 506.64 g/mol. Its IUPAC name is 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol.

Molecular Properties

Compound Name2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol
PubChem CID70058335
Molecular FormulaC31H36F2N2O2
Molecular Weight506.64 g/mol
Exact Mass506.27
IUPAC Name2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(CN1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)O2
InChIInChI=1S/C31H36F2N2O2/c1-20-21(2)30-27(22(3)29(20)36)13-14-31(4,37-30)19-34-15-17-35(18-16-34)28(23-5-9-25(32)10-6-23)24-7-11-26(33)12-8-24/h5-12,28,36H,13-19H2,1-4H3
InChIKeyFRKMXFFVPAGLDL-UHFFFAOYSA-N
XLogP6.09
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.64
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol?
The IUPAC name of 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol (CID 70058335) is 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol.
What is the SMILES notation for 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol?
The canonical SMILES for 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol is Cc1c(C)c2c(c(C)c1O)CCC(C)(CN1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)O2.
What is the InChIKey of 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol?
The InChIKey is FRKMXFFVPAGLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N2O2/c1-20-21(2)30-27(22(3)29(20)36)13-14-31(4,37-30)19-34-15-17-35(18-16-34)28(23-5-9-25(32)10-6-23)24-7-11-26(33)12-8-24/h5-12,28,36H,13-19H2,1-4H3.
What are the key properties of 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol?
2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol has a molecular weight of 506.64 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol is sourced from PubChem (CID 70058335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).