benzyl 4-[(3R)-3-(2,2,2-trifluoroethoxymethyl)piperidin-1-yl]piperidine-1-carboxylate;(3R)-1-piperidin-4-yl-3-(2,2,2-trifluoroethoxymethyl)piperidine;dihydrochloride

C34H54Cl2F6N4O4 — CID 175765628

IUPACbenzyl 4-[(3R)-3-(2,2,2-trifluoroethoxymethyl)piperidin-1-yl]piperidine-1-carboxylate;(3R)-1-piperidin-4-yl-3-(2,2,2-trifluoroethoxymethyl)piperidine;dihydrochloride
SMILESCl.Cl.FC(F)(F)COC[C@@H]1CCCN(C2CCNCC2)C1.O=C(OCc1ccccc1)N1CCC(N2CCC[C@@H](COCC(F)(F)F)C2)CC1
InChIInChI=1S/C21H29F3N2O3.C13H23F3N2O.2ClH/c22-21(23,24)16-28-14-18-7-4-10-26(13-18)19-8-11-25(12-9-19)20(27)29-15-17-5-2-1-3-6-17;14-13(15,16)10-19-9-11-2-1-7-18(8-11)12-3-5-17-6-4-12;;/h1-3,5-6,18-19H,4,7-16H2;11-12,17H,1-10H2;2*1H/t18-;11-;;/m11../s1
InChIKeyQJFGXGMXTZIFEP-HKSSKPKGSA-N
MW767.72 g/mol
LogP6.95
Rot. Bonds10

About benzyl 4-[(3R)-3-(2,2,2-trifluoroethoxymethyl)piperidin-1-yl]piperidine-1-carboxylate;(3R)-1-piperidin-4-yl-3-(2,2,2-trifluoroethoxymethyl)piperidine;dihydrochloride

benzyl 4-[(3R)-3-(2,2,2-trifluoroethoxymethyl)piperidin-1-yl]piperidine-1-carboxylate;(3R)-1-piperidin-4-yl-3-(2,2,2-trifluoroethoxymethyl)piperidine;dihydrochloride (PubChem CID 175765628) has the molecular formula C34H54Cl2F6N4O4 and a molecular weight of 767.72 g/mol. Its IUPAC name is benzyl 4-[(3R)-3-(2,2,2-trifluoroethoxymethyl)piperidin-1-yl]piperidine-1-carboxylate;(3R)-1-piperidin-4-yl-3-(2,2,2-trifluoroethoxymethyl)piperidine;dihydrochloride.

Molecular Properties

Compound Namebenzyl 4-[(3R)-3-(2,2,2-trifluoroethoxymethyl)piperidin-1-yl]piperidine-1-carboxylate;(3R)-1-piperidin-4-yl-3-(2,2,2-trifluoroethoxymethyl)piperidine;dihydrochloride
PubChem CID175765628
Molecular FormulaC34H54Cl2F6N4O4
Molecular Weight767.72 g/mol
Exact Mass766.34
IUPAC Namebenzyl 4-[(3R)-3-(2,2,2-trifluoroethoxymethyl)piperidin-1-yl]piperidine-1-carboxylate;(3R)-1-piperidin-4-yl-3-(2,2,2-trifluoroethoxymethyl)piperidine;dihydrochloride
SMILESCl.Cl.FC(F)(F)COC[C@@H]1CCCN(C2CCNCC2)C1.O=C(OCc1ccccc1)N1CCC(N2CCC[C@@H](COCC(F)(F)F)C2)CC1
InChIInChI=1S/C21H29F3N2O3.C13H23F3N2O.2ClH/c22-21(23,24)16-28-14-18-7-4-10-26(13-18)19-8-11-25(12-9-19)20(27)29-15-17-5-2-1-3-6-17;14-13(15,16)10-19-9-11-2-1-7-18(8-11)12-3-5-17-6-4-12;;/h1-3,5-6,18-19H,4,7-16H2;11-12,17H,1-10H2;2*1H/t18-;11-;;/m11../s1
InChIKeyQJFGXGMXTZIFEP-HKSSKPKGSA-N
XLogP6.95
TPSA66.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.72
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl 4-[(3R)-3-(2,2,2-trifluoroethoxymethyl)piperidin-1-yl]piperidine-1-carboxylate;(3R)-1-piperidin-4-yl-3-(2,2,2-trifluoroethoxymethyl)piperidine;dihydrochloride with MolForge

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Related Compounds

benzyl 4-piperidin-4-ylpiperazine-1-carboxylate
CID 57470863
benzyl 4-[(3S)-3-aminopyrrolidin-1-yl]piperidine-1-carboxylate
CID 124666366
benzyl (4R)-4-pyrrolidin-1-ylazepane-1-carboxylate
CID 71192780
benzyl 4-(2-piperidin-4-ylethoxymethyl)piperidine-1-carboxylate
CID 166066135
benzyl 4-(piperidin-4-ylamino)piperidine-1-carboxylate
CID 170993979
benzyl 4-(4-methoxypiperidin-1-yl)piperidine-1-carboxylate
CID 69040986
benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253
tert-butyl 9-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 166095550
benzyl (3S)-3-(acetyloxymethyl)piperidine-1-carboxylate
CID 10589659
benzyl 3-[(trifluoromethylamino)methyl]piperidine-1-carboxylate
CID 71648887
benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]piperidine-1-carboxylate
CID 142425798
1-(4-benzylpiperazin-1-yl)-3-(1-piperidin-4-ylpiperidin-3-yl)propan-1-one;dihydrochloride
CID 154899721

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(3R)-3-(2,2,2-trifluoroethoxymethyl)piperidin-1-yl]piperidine-1-carboxylate;(3R)-1-piperidin-4-yl-3-(2,2,2-trifluoroethoxymethyl)piperidine;dihydrochloride?
The IUPAC name of benzyl 4-[(3R)-3-(2,2,2-trifluoroethoxymethyl)piperidin-1-yl]piperidine-1-carboxylate;(3R)-1-piperidin-4-yl-3-(2,2,2-trifluoroethoxymethyl)piperidine;dihydrochloride (CID 175765628) is benzyl 4-[(3R)-3-(2,2,2-trifluoroethoxymethyl)piperidin-1-yl]piperidine-1-carboxylate;(3R)-1-piperidin-4-yl-3-(2,2,2-trifluoroethoxymethyl)piperidine;dihydrochloride.
What is the SMILES notation for benzyl 4-[(3R)-3-(2,2,2-trifluoroethoxymethyl)piperidin-1-yl]piperidine-1-carboxylate;(3R)-1-piperidin-4-yl-3-(2,2,2-trifluoroethoxymethyl)piperidine;dihydrochloride?
The canonical SMILES for benzyl 4-[(3R)-3-(2,2,2-trifluoroethoxymethyl)piperidin-1-yl]piperidine-1-carboxylate;(3R)-1-piperidin-4-yl-3-(2,2,2-trifluoroethoxymethyl)piperidine;dihydrochloride is Cl.Cl.FC(F)(F)COC[C@@H]1CCCN(C2CCNCC2)C1.O=C(OCc1ccccc1)N1CCC(N2CCC[C@@H](COCC(F)(F)F)C2)CC1.
What is the InChIKey of benzyl 4-[(3R)-3-(2,2,2-trifluoroethoxymethyl)piperidin-1-yl]piperidine-1-carboxylate;(3R)-1-piperidin-4-yl-3-(2,2,2-trifluoroethoxymethyl)piperidine;dihydrochloride?
The InChIKey is QJFGXGMXTZIFEP-HKSSKPKGSA-N. The full InChI is InChI=1S/C21H29F3N2O3.C13H23F3N2O.2ClH/c22-21(23,24)16-28-14-18-7-4-10-26(13-18)19-8-11-25(12-9-19)20(27)29-15-17-5-2-1-3-6-17;14-13(15,16)10-19-9-11-2-1-7-18(8-11)12-3-5-17-6-4-12;;/h1-3,5-6,18-19H,4,7-16H2;11-12,17H,1-10H2;2*1H/t18-;11-;;/m11../s1.
What are the key properties of benzyl 4-[(3R)-3-(2,2,2-trifluoroethoxymethyl)piperidin-1-yl]piperidine-1-carboxylate;(3R)-1-piperidin-4-yl-3-(2,2,2-trifluoroethoxymethyl)piperidine;dihydrochloride?
benzyl 4-[(3R)-3-(2,2,2-trifluoroethoxymethyl)piperidin-1-yl]piperidine-1-carboxylate;(3R)-1-piperidin-4-yl-3-(2,2,2-trifluoroethoxymethyl)piperidine;dihydrochloride has a molecular weight of 767.72 g/mol, XLogP of 6.95, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(3R)-3-(2,2,2-trifluoroethoxymethyl)piperidin-1-yl]piperidine-1-carboxylate;(3R)-1-piperidin-4-yl-3-(2,2,2-trifluoroethoxymethyl)piperidine;dihydrochloride is sourced from PubChem (CID 175765628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).