(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol

C25H28F2N2O2S — CID 30724372

IUPAC(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol
SMILESO[C@@H](COCc1cccs1)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H28F2N2O2S/c26-21-7-3-19(4-8-21)25(20-5-9-22(27)10-6-20)29-13-11-28(12-14-29)16-23(30)17-31-18-24-2-1-15-32-24/h1-10,15,23,25,30H,11-14,16-18H2/t23-/m1/s1
InChIKeyPWAMOOQDZJYARH-HSZRJFAPSA-N
MW458.57 g/mol
LogP4.31
Rot. Bonds9

About (2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol

(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol (PubChem CID 30724372) has the molecular formula C25H28F2N2O2S and a molecular weight of 458.57 g/mol. Its IUPAC name is (2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol
PubChem CID30724372
Molecular FormulaC25H28F2N2O2S
Molecular Weight458.57 g/mol
Exact Mass458.18
IUPAC Name(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol
SMILESO[C@@H](COCc1cccs1)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H28F2N2O2S/c26-21-7-3-19(4-8-21)25(20-5-9-22(27)10-6-20)29-13-11-28(12-14-29)16-23(30)17-31-18-24-2-1-15-32-24/h1-10,15,23,25,30H,11-14,16-18H2/t23-/m1/s1
InChIKeyPWAMOOQDZJYARH-HSZRJFAPSA-N
XLogP4.31
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol?
The IUPAC name of (2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol (CID 30724372) is (2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol?
The canonical SMILES for (2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol is O[C@@H](COCc1cccs1)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of (2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol?
The InChIKey is PWAMOOQDZJYARH-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H28F2N2O2S/c26-21-7-3-19(4-8-21)25(20-5-9-22(27)10-6-20)29-13-11-28(12-14-29)16-23(30)17-31-18-24-2-1-15-32-24/h1-10,15,23,25,30H,11-14,16-18H2/t23-/m1/s1.
What are the key properties of (2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol?
(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol has a molecular weight of 458.57 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol is sourced from PubChem (CID 30724372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).