(2S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol

C21H25F3N2O3 — CID 66549717

IUPAC(2S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
SMILESCOc1cccc(N2CCN(C[C@H](O)COc3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C21H25F3N2O3/c1-28-20-4-2-3-17(13-20)26-11-9-25(10-12-26)14-18(27)15-29-19-7-5-16(6-8-19)21(22,23)24/h2-8,13,18,27H,9-12,14-15H2,1H3/t18-/m0/s1
InChIKeyRWBIDZOJLVFIDZ-SFHVURJKSA-N
MW410.44 g/mol
LogP3.28
Rot. Bonds7

About (2S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol

(2S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol (PubChem CID 66549717) has the molecular formula C21H25F3N2O3 and a molecular weight of 410.44 g/mol. Its IUPAC name is (2S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
PubChem CID66549717
Molecular FormulaC21H25F3N2O3
Molecular Weight410.44 g/mol
Exact Mass410.18
IUPAC Name(2S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
SMILESCOc1cccc(N2CCN(C[C@H](O)COc3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C21H25F3N2O3/c1-28-20-4-2-3-17(13-20)26-11-9-25(10-12-26)14-18(27)15-29-19-7-5-16(6-8-19)21(22,23)24/h2-8,13,18,27H,9-12,14-15H2,1H3/t18-/m0/s1
InChIKeyRWBIDZOJLVFIDZ-SFHVURJKSA-N
XLogP3.28
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The IUPAC name of (2S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol (CID 66549717) is (2S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The canonical SMILES for (2S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol is COc1cccc(N2CCN(C[C@H](O)COc3ccc(C(F)(F)F)cc3)CC2)c1.
What is the InChIKey of (2S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The InChIKey is RWBIDZOJLVFIDZ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25F3N2O3/c1-28-20-4-2-3-17(13-20)26-11-9-25(10-12-26)14-18(27)15-29-19-7-5-16(6-8-19)21(22,23)24/h2-8,13,18,27H,9-12,14-15H2,1H3/t18-/m0/s1.
What are the key properties of (2S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
(2S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol has a molecular weight of 410.44 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol is sourced from PubChem (CID 66549717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).