1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]nonadecane-2,3-diol

C31H53F3N2O2 — CID 70576906

IUPAC1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]nonadecane-2,3-diol
SMILESCCCCCCCCCCCCCCCCC(O)C(O)CN1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C31H53F3N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-29(37)30(38)26-36-22-20-35(21-23-36)25-27-17-16-18-28(24-27)31(32,33)34/h16-18,24,29-30,37-38H,2-15,19-23,25-26H2,1H3
InChIKeyRBMNCGKPDIWWJR-UHFFFAOYSA-N
MW542.77 g/mol
LogP7.42
Rot. Bonds20

About 1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]nonadecane-2,3-diol

1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]nonadecane-2,3-diol (PubChem CID 70576906) has the molecular formula C31H53F3N2O2 and a molecular weight of 542.77 g/mol. Its IUPAC name is 1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]nonadecane-2,3-diol.

Molecular Properties

Compound Name1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]nonadecane-2,3-diol
PubChem CID70576906
Molecular FormulaC31H53F3N2O2
Molecular Weight542.77 g/mol
Exact Mass542.41
IUPAC Name1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]nonadecane-2,3-diol
SMILESCCCCCCCCCCCCCCCCC(O)C(O)CN1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C31H53F3N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-29(37)30(38)26-36-22-20-35(21-23-36)25-27-17-16-18-28(24-27)31(32,33)34/h16-18,24,29-30,37-38H,2-15,19-23,25-26H2,1H3
InChIKeyRBMNCGKPDIWWJR-UHFFFAOYSA-N
XLogP7.42
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.77
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]nonadecane-2,3-diol?
The IUPAC name of 1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]nonadecane-2,3-diol (CID 70576906) is 1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]nonadecane-2,3-diol.
What is the SMILES notation for 1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]nonadecane-2,3-diol?
The canonical SMILES for 1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]nonadecane-2,3-diol is CCCCCCCCCCCCCCCCC(O)C(O)CN1CCN(Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]nonadecane-2,3-diol?
The InChIKey is RBMNCGKPDIWWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53F3N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-29(37)30(38)26-36-22-20-35(21-23-36)25-27-17-16-18-28(24-27)31(32,33)34/h16-18,24,29-30,37-38H,2-15,19-23,25-26H2,1H3.
What are the key properties of 1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]nonadecane-2,3-diol?
1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]nonadecane-2,3-diol has a molecular weight of 542.77 g/mol, XLogP of 7.42, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]nonadecane-2,3-diol is sourced from PubChem (CID 70576906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).