1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(1R,2S)-2-amino-1,2-diphenylethyl]piperazine-1-carboxylate

C22H23F6N3O2 — CID 89104350

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(1R,2S)-2-amino-1,2-diphenylethyl]piperazine-1-carboxylate
SMILESN[C@@H](c1ccccc1)[C@@H](c1ccccc1)N1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C22H23F6N3O2/c23-21(24,25)19(22(26,27)28)33-20(32)31-13-11-30(12-14-31)18(16-9-5-2-6-10-16)17(29)15-7-3-1-4-8-15/h1-10,17-19H,11-14,29H2/t17-,18+/m0/s1
InChIKeyWDQZOUPCSLELDG-ZWKOTPCHSA-N
MW475.43 g/mol
LogP4.68
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(1R,2S)-2-amino-1,2-diphenylethyl]piperazine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(1R,2S)-2-amino-1,2-diphenylethyl]piperazine-1-carboxylate (PubChem CID 89104350) has the molecular formula C22H23F6N3O2 and a molecular weight of 475.43 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(1R,2S)-2-amino-1,2-diphenylethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(1R,2S)-2-amino-1,2-diphenylethyl]piperazine-1-carboxylate
PubChem CID89104350
Molecular FormulaC22H23F6N3O2
Molecular Weight475.43 g/mol
Exact Mass475.17
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(1R,2S)-2-amino-1,2-diphenylethyl]piperazine-1-carboxylate
SMILESN[C@@H](c1ccccc1)[C@@H](c1ccccc1)N1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C22H23F6N3O2/c23-21(24,25)19(22(26,27)28)33-20(32)31-13-11-30(12-14-31)18(16-9-5-2-6-10-16)17(29)15-7-3-1-4-8-15/h1-10,17-19H,11-14,29H2/t17-,18+/m0/s1
InChIKeyWDQZOUPCSLELDG-ZWKOTPCHSA-N
XLogP4.68
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.43
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(1R,2S)-2-amino-1,2-diphenylethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

CID 57963505
CID 57963505
CID 71656315
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CID 7015616
CID 7015616
CID 44578370
CID 44578370
CID 70683581
CID 70683581
CID 76072440
CID 76072440
CID 76072441
CID 76072441
CID 130453424
CID 130453424
CID 132114831
CID 132114831
CID 16745937
CID 16745937
CID 138619200
CID 138619200
CID 141673182
CID 141673182

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(1R,2S)-2-amino-1,2-diphenylethyl]piperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(1R,2S)-2-amino-1,2-diphenylethyl]piperazine-1-carboxylate (CID 89104350) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(1R,2S)-2-amino-1,2-diphenylethyl]piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(1R,2S)-2-amino-1,2-diphenylethyl]piperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(1R,2S)-2-amino-1,2-diphenylethyl]piperazine-1-carboxylate is N[C@@H](c1ccccc1)[C@@H](c1ccccc1)N1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(1R,2S)-2-amino-1,2-diphenylethyl]piperazine-1-carboxylate?
The InChIKey is WDQZOUPCSLELDG-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H23F6N3O2/c23-21(24,25)19(22(26,27)28)33-20(32)31-13-11-30(12-14-31)18(16-9-5-2-6-10-16)17(29)15-7-3-1-4-8-15/h1-10,17-19H,11-14,29H2/t17-,18+/m0/s1.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(1R,2S)-2-amino-1,2-diphenylethyl]piperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(1R,2S)-2-amino-1,2-diphenylethyl]piperazine-1-carboxylate has a molecular weight of 475.43 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(1R,2S)-2-amino-1,2-diphenylethyl]piperazine-1-carboxylate is sourced from PubChem (CID 89104350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).