benzyl 4-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazine-1-carboxylate

C28H29F3N2O3 — CID 126651869

IUPACbenzyl 4-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCC(O)(c1ccc(-c2ccc(CN3CCN(C(=O)OCc4ccccc4)CC3)cc2)cc1)C(F)(F)F
InChIInChI=1S/C28H29F3N2O3/c1-27(35,28(29,30)31)25-13-11-24(12-14-25)23-9-7-21(8-10-23)19-32-15-17-33(18-16-32)26(34)36-20-22-5-3-2-4-6-22/h2-14,35H,15-20H2,1H3
InChIKeyXLRDVQKWUZKFFL-UHFFFAOYSA-N
MW498.55 g/mol
LogP5.58
Rot. Bonds6

About benzyl 4-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazine-1-carboxylate

benzyl 4-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 126651869) has the molecular formula C28H29F3N2O3 and a molecular weight of 498.55 g/mol. Its IUPAC name is benzyl 4-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazine-1-carboxylate
PubChem CID126651869
Molecular FormulaC28H29F3N2O3
Molecular Weight498.55 g/mol
Exact Mass498.21
IUPAC Namebenzyl 4-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCC(O)(c1ccc(-c2ccc(CN3CCN(C(=O)OCc4ccccc4)CC3)cc2)cc1)C(F)(F)F
InChIInChI=1S/C28H29F3N2O3/c1-27(35,28(29,30)31)25-13-11-24(12-14-25)23-9-7-21(8-10-23)19-32-15-17-33(18-16-32)26(34)36-20-22-5-3-2-4-6-22/h2-14,35H,15-20H2,1H3
InChIKeyXLRDVQKWUZKFFL-UHFFFAOYSA-N
XLogP5.58
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl 4-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]phenyl]acetic acid
CID 68949809
benzyl 4-(2,2-dimethylpropyl)piperazine-1-carboxylate
CID 110290734
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl aziridine-1-carboxylate;silane
CID 158496499
1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzylpiperazine-1-carboxylate
CID 118098574
benzyl 4-(2-amino-2-methylpropanoyl)piperazine-1-carboxylate
CID 23077829
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
benzyl 4-(pyridin-3-ylmethyl)piperazine-1-carboxylate
CID 110709124
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
benzyl 4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate
CID 122428094
2-methyl-2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)propanoic acid
CID 167730556
1-(4-benzyl-1,4-diazepan-1-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
CID 10568410

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazine-1-carboxylate (CID 126651869) is benzyl 4-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazine-1-carboxylate is CC(O)(c1ccc(-c2ccc(CN3CCN(C(=O)OCc4ccccc4)CC3)cc2)cc1)C(F)(F)F.
What is the InChIKey of benzyl 4-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is XLRDVQKWUZKFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N2O3/c1-27(35,28(29,30)31)25-13-11-24(12-14-25)23-9-7-21(8-10-23)19-32-15-17-33(18-16-32)26(34)36-20-22-5-3-2-4-6-22/h2-14,35H,15-20H2,1H3.
What are the key properties of benzyl 4-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazine-1-carboxylate?
benzyl 4-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 498.55 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 126651869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).