benzyl (3S)-3-propan-2-yl-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazine-1-carboxylate

C23H33F3N2O2 — CID 118883524

IUPACbenzyl (3S)-3-propan-2-yl-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazine-1-carboxylate
SMILESCC(C)[C@H]1CN(C(=O)OCc2ccccc2)CCN1CC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C23H33F3N2O2/c1-17(2)21-15-28(22(29)30-16-19-6-4-3-5-7-19)13-12-27(21)14-18-8-10-20(11-9-18)23(24,25)26/h3-7,17-18,20-21H,8-16H2,1-2H3/t18?,20?,21-/m1/s1
InChIKeyWYHBLVGYBGLAKB-DQVLVPHSSA-N
MW426.52 g/mol
LogP5.33
Rot. Bonds5

About benzyl (3S)-3-propan-2-yl-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazine-1-carboxylate

benzyl (3S)-3-propan-2-yl-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazine-1-carboxylate (PubChem CID 118883524) has the molecular formula C23H33F3N2O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is benzyl (3S)-3-propan-2-yl-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-propan-2-yl-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazine-1-carboxylate
PubChem CID118883524
Molecular FormulaC23H33F3N2O2
Molecular Weight426.52 g/mol
Exact Mass426.25
IUPAC Namebenzyl (3S)-3-propan-2-yl-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazine-1-carboxylate
SMILESCC(C)[C@H]1CN(C(=O)OCc2ccccc2)CCN1CC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C23H33F3N2O2/c1-17(2)21-15-28(22(29)30-16-19-6-4-3-5-7-19)13-12-27(21)14-18-8-10-20(11-9-18)23(24,25)26/h3-7,17-18,20-21H,8-16H2,1-2H3/t18?,20?,21-/m1/s1
InChIKeyWYHBLVGYBGLAKB-DQVLVPHSSA-N
XLogP5.33
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze benzyl (3S)-3-propan-2-yl-4-[[4-(trifluoromethyl)cyclohexyl]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

4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid
CID 170432498
benzyl (3S)-3-methyl-4-[[(3S)-pyrrolidin-3-yl]methyl]piperazine-1-carboxylate
CID 165136496
benzyl 3-amino-4-propan-2-ylpiperidine-1-carboxylate
CID 83855176
benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195250
benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate
CID 86674568
(3S)-3-(hydroxymethyl)-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid
CID 170433435
benzyl (3S)-3-(acetyloxymethyl)piperidine-1-carboxylate
CID 10589659
benzyl 3-(2-methylpropanoyloxy)piperidine-1-carboxylate
CID 174760460
benzyl (3R)-4-ethyl-3-(fluoromethyl)piperazine-1-carboxylate
CID 176897500
benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 154809529
benzyl 3-[(trifluoromethylamino)methyl]piperidine-1-carboxylate
CID 71648887
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-propan-2-yl-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazine-1-carboxylate?
The IUPAC name of benzyl (3S)-3-propan-2-yl-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazine-1-carboxylate (CID 118883524) is benzyl (3S)-3-propan-2-yl-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-propan-2-yl-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-propan-2-yl-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazine-1-carboxylate is CC(C)[C@H]1CN(C(=O)OCc2ccccc2)CCN1CC1CCC(C(F)(F)F)CC1.
What is the InChIKey of benzyl (3S)-3-propan-2-yl-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazine-1-carboxylate?
The InChIKey is WYHBLVGYBGLAKB-DQVLVPHSSA-N. The full InChI is InChI=1S/C23H33F3N2O2/c1-17(2)21-15-28(22(29)30-16-19-6-4-3-5-7-19)13-12-27(21)14-18-8-10-20(11-9-18)23(24,25)26/h3-7,17-18,20-21H,8-16H2,1-2H3/t18?,20?,21-/m1/s1.
What are the key properties of benzyl (3S)-3-propan-2-yl-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazine-1-carboxylate?
benzyl (3S)-3-propan-2-yl-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazine-1-carboxylate has a molecular weight of 426.52 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-propan-2-yl-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 118883524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).