(1R,2S)-1,2-diphenyl-2-(2-piperazin-1-ylethylamino)ethanol;2,2,2-trifluoroacetic acid

C22H28F3N3O3 — CID 167943256

IUPAC(1R,2S)-1,2-diphenyl-2-(2-piperazin-1-ylethylamino)ethanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O[C@H](c1ccccc1)[C@@H](NCCN1CCNCC1)c1ccccc1
InChIInChI=1S/C20H27N3O.C2HF3O2/c24-20(18-9-5-2-6-10-18)19(17-7-3-1-4-8-17)22-13-16-23-14-11-21-12-15-23;3-2(4,5)1(6)7/h1-10,19-22,24H,11-16H2;(H,6,7)/t19-,20+;/m0./s1
InChIKeyHWBIPTOTSPQOSF-CMXBXVFLSA-N
MW439.48 g/mol
LogP2.59
Rot. Bonds7

About (1R,2S)-1,2-diphenyl-2-(2-piperazin-1-ylethylamino)ethanol;2,2,2-trifluoroacetic acid

(1R,2S)-1,2-diphenyl-2-(2-piperazin-1-ylethylamino)ethanol;2,2,2-trifluoroacetic acid (PubChem CID 167943256) has the molecular formula C22H28F3N3O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is (1R,2S)-1,2-diphenyl-2-(2-piperazin-1-ylethylamino)ethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1R,2S)-1,2-diphenyl-2-(2-piperazin-1-ylethylamino)ethanol;2,2,2-trifluoroacetic acid
PubChem CID167943256
Molecular FormulaC22H28F3N3O3
Molecular Weight439.48 g/mol
Exact Mass439.21
IUPAC Name(1R,2S)-1,2-diphenyl-2-(2-piperazin-1-ylethylamino)ethanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O[C@H](c1ccccc1)[C@@H](NCCN1CCNCC1)c1ccccc1
InChIInChI=1S/C20H27N3O.C2HF3O2/c24-20(18-9-5-2-6-10-18)19(17-7-3-1-4-8-17)22-13-16-23-14-11-21-12-15-23;3-2(4,5)1(6)7/h1-10,19-22,24H,11-16H2;(H,6,7)/t19-,20+;/m0./s1
InChIKeyHWBIPTOTSPQOSF-CMXBXVFLSA-N
XLogP2.59
TPSA84.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1,2-diphenyl-2-(2-piperazin-1-ylethylamino)ethanol;2,2,2-trifluoroacetic acid?
The IUPAC name of (1R,2S)-1,2-diphenyl-2-(2-piperazin-1-ylethylamino)ethanol;2,2,2-trifluoroacetic acid (CID 167943256) is (1R,2S)-1,2-diphenyl-2-(2-piperazin-1-ylethylamino)ethanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1R,2S)-1,2-diphenyl-2-(2-piperazin-1-ylethylamino)ethanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1R,2S)-1,2-diphenyl-2-(2-piperazin-1-ylethylamino)ethanol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O[C@H](c1ccccc1)[C@@H](NCCN1CCNCC1)c1ccccc1.
What is the InChIKey of (1R,2S)-1,2-diphenyl-2-(2-piperazin-1-ylethylamino)ethanol;2,2,2-trifluoroacetic acid?
The InChIKey is HWBIPTOTSPQOSF-CMXBXVFLSA-N. The full InChI is InChI=1S/C20H27N3O.C2HF3O2/c24-20(18-9-5-2-6-10-18)19(17-7-3-1-4-8-17)22-13-16-23-14-11-21-12-15-23;3-2(4,5)1(6)7/h1-10,19-22,24H,11-16H2;(H,6,7)/t19-,20+;/m0./s1.
What are the key properties of (1R,2S)-1,2-diphenyl-2-(2-piperazin-1-ylethylamino)ethanol;2,2,2-trifluoroacetic acid?
(1R,2S)-1,2-diphenyl-2-(2-piperazin-1-ylethylamino)ethanol;2,2,2-trifluoroacetic acid has a molecular weight of 439.48 g/mol, XLogP of 2.59, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1,2-diphenyl-2-(2-piperazin-1-ylethylamino)ethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167943256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).