4-[[(2S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]piperazin-2-yl]methyl]phenol

C21H22F6N2O — CID 23641150

IUPAC4-[[(2S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]piperazin-2-yl]methyl]phenol
SMILESOc1ccc(C[C@H]2CNCCN2CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H22F6N2O/c22-20(23,24)16-9-15(10-17(12-16)21(25,26)27)5-7-29-8-6-28-13-18(29)11-14-1-3-19(30)4-2-14/h1-4,9-10,12,18,28,30H,5-8,11,13H2/t18-/m0/s1
InChIKeyQJGNPINIOGAPKM-SFHVURJKSA-N
MW432.41 g/mol
LogP4.49
Rot. Bonds5

About 4-[[(2S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]piperazin-2-yl]methyl]phenol

4-[[(2S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]piperazin-2-yl]methyl]phenol (PubChem CID 23641150) has the molecular formula C21H22F6N2O and a molecular weight of 432.41 g/mol. Its IUPAC name is 4-[[(2S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]piperazin-2-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[(2S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]piperazin-2-yl]methyl]phenol
PubChem CID23641150
Molecular FormulaC21H22F6N2O
Molecular Weight432.41 g/mol
Exact Mass432.16
IUPAC Name4-[[(2S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]piperazin-2-yl]methyl]phenol
SMILESOc1ccc(C[C@H]2CNCCN2CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H22F6N2O/c22-20(23,24)16-9-15(10-17(12-16)21(25,26)27)5-7-29-8-6-28-13-18(29)11-14-1-3-19(30)4-2-14/h1-4,9-10,12,18,28,30H,5-8,11,13H2/t18-/m0/s1
InChIKeyQJGNPINIOGAPKM-SFHVURJKSA-N
XLogP4.49
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]piperazin-2-yl]methyl]phenol?
The IUPAC name of 4-[[(2S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]piperazin-2-yl]methyl]phenol (CID 23641150) is 4-[[(2S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]piperazin-2-yl]methyl]phenol.
What is the SMILES notation for 4-[[(2S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]piperazin-2-yl]methyl]phenol?
The canonical SMILES for 4-[[(2S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]piperazin-2-yl]methyl]phenol is Oc1ccc(C[C@H]2CNCCN2CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[[(2S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]piperazin-2-yl]methyl]phenol?
The InChIKey is QJGNPINIOGAPKM-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22F6N2O/c22-20(23,24)16-9-15(10-17(12-16)21(25,26)27)5-7-29-8-6-28-13-18(29)11-14-1-3-19(30)4-2-14/h1-4,9-10,12,18,28,30H,5-8,11,13H2/t18-/m0/s1.
What are the key properties of 4-[[(2S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]piperazin-2-yl]methyl]phenol?
4-[[(2S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]piperazin-2-yl]methyl]phenol has a molecular weight of 432.41 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]piperazin-2-yl]methyl]phenol is sourced from PubChem (CID 23641150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).