2,2,6,6-tetradeuterio-N-[3-[3-[3-(2-deuteriopropan-2-yl)-5-(trideuteriomethyl)-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide

C29H41F2N5O — CID 58275882

IUPAC2,2,6,6-tetradeuterio-N-[3-[3-[3-(2-deuteriopropan-2-yl)-5-(trideuteriomethyl)-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
SMILES[2H]C([2H])([2H])c1nnc(C([2H])(C)C)n1C1CC2CCC(C1)N2CCC(NC(=O)C1C([2H])([2H])CC(F)(F)CC1([2H])[2H])c1ccccc1
InChIInChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/i3D3,11D2,12D2,19D
InChIKeyGSNHKUDZZFZSJB-HOHCBGLZSA-N
MW521.73 g/mol
LogP5.95
Rot. Bonds9

About 2,2,6,6-tetradeuterio-N-[3-[3-[3-(2-deuteriopropan-2-yl)-5-(trideuteriomethyl)-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide

2,2,6,6-tetradeuterio-N-[3-[3-[3-(2-deuteriopropan-2-yl)-5-(trideuteriomethyl)-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 58275882) has the molecular formula C29H41F2N5O and a molecular weight of 521.73 g/mol. Its IUPAC name is 2,2,6,6-tetradeuterio-N-[3-[3-[3-(2-deuteriopropan-2-yl)-5-(trideuteriomethyl)-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound Name2,2,6,6-tetradeuterio-N-[3-[3-[3-(2-deuteriopropan-2-yl)-5-(trideuteriomethyl)-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
PubChem CID58275882
Molecular FormulaC29H41F2N5O
Molecular Weight521.73 g/mol
Exact Mass521.38
IUPAC Name2,2,6,6-tetradeuterio-N-[3-[3-[3-(2-deuteriopropan-2-yl)-5-(trideuteriomethyl)-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
SMILES[2H]C([2H])([2H])c1nnc(C([2H])(C)C)n1C1CC2CCC(C1)N2CCC(NC(=O)C1C([2H])([2H])CC(F)(F)CC1([2H])[2H])c1ccccc1
InChIInChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/i3D3,11D2,12D2,19D
InChIKeyGSNHKUDZZFZSJB-HOHCBGLZSA-N
XLogP5.95
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.73
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,2,6,6-tetradeuterio-N-[3-[3-[3-(2-deuteriopropan-2-yl)-5-(trideuteriomethyl)-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,6,6-tetradeuterio-N-[3-[3-[3-(2-deuteriopropan-2-yl)-5-(trideuteriomethyl)-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of 2,2,6,6-tetradeuterio-N-[3-[3-[3-(2-deuteriopropan-2-yl)-5-(trideuteriomethyl)-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide (CID 58275882) is 2,2,6,6-tetradeuterio-N-[3-[3-[3-(2-deuteriopropan-2-yl)-5-(trideuteriomethyl)-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for 2,2,6,6-tetradeuterio-N-[3-[3-[3-(2-deuteriopropan-2-yl)-5-(trideuteriomethyl)-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for 2,2,6,6-tetradeuterio-N-[3-[3-[3-(2-deuteriopropan-2-yl)-5-(trideuteriomethyl)-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide is [2H]C([2H])([2H])c1nnc(C([2H])(C)C)n1C1CC2CCC(C1)N2CCC(NC(=O)C1C([2H])([2H])CC(F)(F)CC1([2H])[2H])c1ccccc1.
What is the InChIKey of 2,2,6,6-tetradeuterio-N-[3-[3-[3-(2-deuteriopropan-2-yl)-5-(trideuteriomethyl)-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?
The InChIKey is GSNHKUDZZFZSJB-HOHCBGLZSA-N. The full InChI is InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/i3D3,11D2,12D2,19D.
What are the key properties of 2,2,6,6-tetradeuterio-N-[3-[3-[3-(2-deuteriopropan-2-yl)-5-(trideuteriomethyl)-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?
2,2,6,6-tetradeuterio-N-[3-[3-[3-(2-deuteriopropan-2-yl)-5-(trideuteriomethyl)-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 521.73 g/mol, XLogP of 5.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6,6-tetradeuterio-N-[3-[3-[3-(2-deuteriopropan-2-yl)-5-(trideuteriomethyl)-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 58275882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).