tert-butyl 4-methyl-4-[(3S)-3-methyl-4-[(1R)-1,2,2-trideuterio-2-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidine-1-carboxylate

C26H40F3N3O3 — CID 59322086

IUPACtert-butyl 4-methyl-4-[(3S)-3-methyl-4-[(1R)-1,2,2-trideuterio-2-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidine-1-carboxylate
SMILES[2H]C([2H])([2H])OC([2H])([2H])[C@@]([2H])(c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)OC(C)(C)C)CC2)C[C@@H]1C
InChIInChI=1S/C26H40F3N3O3/c1-19-17-31(25(5)11-13-30(14-12-25)23(33)35-24(2,3)4)15-16-32(19)22(18-34-6)20-7-9-21(10-8-20)26(27,28)29/h7-10,19,22H,11-18H2,1-6H3/t19-,22-/m0/s1/i6D3,18D2,22D
InChIKeyLABHEHCWUFFHCE-FMIVLMNPSA-N
MW505.65 g/mol
LogP5.19
Rot. Bonds6

About tert-butyl 4-methyl-4-[(3S)-3-methyl-4-[(1R)-1,2,2-trideuterio-2-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidine-1-carboxylate

tert-butyl 4-methyl-4-[(3S)-3-methyl-4-[(1R)-1,2,2-trideuterio-2-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidine-1-carboxylate (PubChem CID 59322086) has the molecular formula C26H40F3N3O3 and a molecular weight of 505.65 g/mol. Its IUPAC name is tert-butyl 4-methyl-4-[(3S)-3-methyl-4-[(1R)-1,2,2-trideuterio-2-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-4-[(3S)-3-methyl-4-[(1R)-1,2,2-trideuterio-2-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidine-1-carboxylate
PubChem CID59322086
Molecular FormulaC26H40F3N3O3
Molecular Weight505.65 g/mol
Exact Mass505.34
IUPAC Nametert-butyl 4-methyl-4-[(3S)-3-methyl-4-[(1R)-1,2,2-trideuterio-2-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidine-1-carboxylate
SMILES[2H]C([2H])([2H])OC([2H])([2H])[C@@]([2H])(c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)OC(C)(C)C)CC2)C[C@@H]1C
InChIInChI=1S/C26H40F3N3O3/c1-19-17-31(25(5)11-13-30(14-12-25)23(33)35-24(2,3)4)15-16-32(19)22(18-34-6)20-7-9-21(10-8-20)26(27,28)29/h7-10,19,22H,11-18H2,1-6H3/t19-,22-/m0/s1/i6D3,18D2,22D
InChIKeyLABHEHCWUFFHCE-FMIVLMNPSA-N
XLogP5.19
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.65
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-methyl-4-[(3S)-3-methyl-4-[(1R)-1,2,2-trideuterio-2-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidine-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-4-[(3S)-3-methyl-4-[(1R)-1,2,2-trideuterio-2-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-methyl-4-[(3S)-3-methyl-4-[(1R)-1,2,2-trideuterio-2-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidine-1-carboxylate (CID 59322086) is tert-butyl 4-methyl-4-[(3S)-3-methyl-4-[(1R)-1,2,2-trideuterio-2-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-4-[(3S)-3-methyl-4-[(1R)-1,2,2-trideuterio-2-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-4-[(3S)-3-methyl-4-[(1R)-1,2,2-trideuterio-2-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidine-1-carboxylate is [2H]C([2H])([2H])OC([2H])([2H])[C@@]([2H])(c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)OC(C)(C)C)CC2)C[C@@H]1C.
What is the InChIKey of tert-butyl 4-methyl-4-[(3S)-3-methyl-4-[(1R)-1,2,2-trideuterio-2-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidine-1-carboxylate?
The InChIKey is LABHEHCWUFFHCE-FMIVLMNPSA-N. The full InChI is InChI=1S/C26H40F3N3O3/c1-19-17-31(25(5)11-13-30(14-12-25)23(33)35-24(2,3)4)15-16-32(19)22(18-34-6)20-7-9-21(10-8-20)26(27,28)29/h7-10,19,22H,11-18H2,1-6H3/t19-,22-/m0/s1/i6D3,18D2,22D.
What are the key properties of tert-butyl 4-methyl-4-[(3S)-3-methyl-4-[(1R)-1,2,2-trideuterio-2-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-methyl-4-[(3S)-3-methyl-4-[(1R)-1,2,2-trideuterio-2-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidine-1-carboxylate has a molecular weight of 505.65 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-4-[(3S)-3-methyl-4-[(1R)-1,2,2-trideuterio-2-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59322086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).