1-[bis[4-(trifluoromethyl)phenyl]methyl]-4-[(4-pyridin-2-yloxyphenyl)methyl]piperazine

C31H27F6N3O — CID 18348183

IUPAC1-[bis[4-(trifluoromethyl)phenyl]methyl]-4-[(4-pyridin-2-yloxyphenyl)methyl]piperazine
SMILESFC(F)(F)c1ccc(C(c2ccc(C(F)(F)F)cc2)N2CCN(Cc3ccc(Oc4ccccn4)cc3)CC2)cc1
InChIInChI=1S/C31H27F6N3O/c32-30(33,34)25-10-6-23(7-11-25)29(24-8-12-26(13-9-24)31(35,36)37)40-19-17-39(18-20-40)21-22-4-14-27(15-5-22)41-28-3-1-2-16-38-28/h1-16,29H,17-21H2
InChIKeyMEEGKABQKOOMIO-UHFFFAOYSA-N
MW571.57 g/mol
LogP7.82
Rot. Bonds7

About 1-[bis[4-(trifluoromethyl)phenyl]methyl]-4-[(4-pyridin-2-yloxyphenyl)methyl]piperazine

1-[bis[4-(trifluoromethyl)phenyl]methyl]-4-[(4-pyridin-2-yloxyphenyl)methyl]piperazine (PubChem CID 18348183) has the molecular formula C31H27F6N3O and a molecular weight of 571.57 g/mol. Its IUPAC name is 1-[bis[4-(trifluoromethyl)phenyl]methyl]-4-[(4-pyridin-2-yloxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[bis[4-(trifluoromethyl)phenyl]methyl]-4-[(4-pyridin-2-yloxyphenyl)methyl]piperazine
PubChem CID18348183
Molecular FormulaC31H27F6N3O
Molecular Weight571.57 g/mol
Exact Mass571.21
IUPAC Name1-[bis[4-(trifluoromethyl)phenyl]methyl]-4-[(4-pyridin-2-yloxyphenyl)methyl]piperazine
SMILESFC(F)(F)c1ccc(C(c2ccc(C(F)(F)F)cc2)N2CCN(Cc3ccc(Oc4ccccn4)cc3)CC2)cc1
InChIInChI=1S/C31H27F6N3O/c32-30(33,34)25-10-6-23(7-11-25)29(24-8-12-26(13-9-24)31(35,36)37)40-19-17-39(18-20-40)21-22-4-14-27(15-5-22)41-28-3-1-2-16-38-28/h1-16,29H,17-21H2
InChIKeyMEEGKABQKOOMIO-UHFFFAOYSA-N
XLogP7.82
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.57
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[bis[4-(trifluoromethyl)phenyl]methyl]-4-[(4-pyridin-2-yloxyphenyl)methyl]piperazine?
The IUPAC name of 1-[bis[4-(trifluoromethyl)phenyl]methyl]-4-[(4-pyridin-2-yloxyphenyl)methyl]piperazine (CID 18348183) is 1-[bis[4-(trifluoromethyl)phenyl]methyl]-4-[(4-pyridin-2-yloxyphenyl)methyl]piperazine.
What is the SMILES notation for 1-[bis[4-(trifluoromethyl)phenyl]methyl]-4-[(4-pyridin-2-yloxyphenyl)methyl]piperazine?
The canonical SMILES for 1-[bis[4-(trifluoromethyl)phenyl]methyl]-4-[(4-pyridin-2-yloxyphenyl)methyl]piperazine is FC(F)(F)c1ccc(C(c2ccc(C(F)(F)F)cc2)N2CCN(Cc3ccc(Oc4ccccn4)cc3)CC2)cc1.
What is the InChIKey of 1-[bis[4-(trifluoromethyl)phenyl]methyl]-4-[(4-pyridin-2-yloxyphenyl)methyl]piperazine?
The InChIKey is MEEGKABQKOOMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F6N3O/c32-30(33,34)25-10-6-23(7-11-25)29(24-8-12-26(13-9-24)31(35,36)37)40-19-17-39(18-20-40)21-22-4-14-27(15-5-22)41-28-3-1-2-16-38-28/h1-16,29H,17-21H2.
What are the key properties of 1-[bis[4-(trifluoromethyl)phenyl]methyl]-4-[(4-pyridin-2-yloxyphenyl)methyl]piperazine?
1-[bis[4-(trifluoromethyl)phenyl]methyl]-4-[(4-pyridin-2-yloxyphenyl)methyl]piperazine has a molecular weight of 571.57 g/mol, XLogP of 7.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis[4-(trifluoromethyl)phenyl]methyl]-4-[(4-pyridin-2-yloxyphenyl)methyl]piperazine is sourced from PubChem (CID 18348183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).