N-tert-butyl-1-[(1R,5S)-8-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-8-azabicyclo[3.2.1]octan-3-yl]piperidine-4-carboxamide;hydrate;hydrochloride

C20H33ClF3N5O3 — CID 174238467

IUPACN-tert-butyl-1-[(1R,5S)-8-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-8-azabicyclo[3.2.1]octan-3-yl]piperidine-4-carboxamide;hydrate;hydrochloride
SMILESCC(C)(C)NC(=O)C1CCN(C2C[C@H]3CC[C@@H](C2)N3c2nc(C(F)(F)F)no2)CC1.Cl.O
InChIInChI=1S/C20H30F3N5O2.ClH.H2O/c1-19(2,3)25-16(29)12-6-8-27(9-7-12)15-10-13-4-5-14(11-15)28(13)18-24-17(26-30-18)20(21,22)23;;/h12-15H,4-11H2,1-3H3,(H,25,29);1H;1H2/t13-,14+,15?;;
InChIKeyVQYUHVIRHWQUAB-XQSJJHPKSA-N
MW483.96 g/mol
LogP2.81
Rot. Bonds3

About N-tert-butyl-1-[(1R,5S)-8-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-8-azabicyclo[3.2.1]octan-3-yl]piperidine-4-carboxamide;hydrate;hydrochloride

N-tert-butyl-1-[(1R,5S)-8-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-8-azabicyclo[3.2.1]octan-3-yl]piperidine-4-carboxamide;hydrate;hydrochloride (PubChem CID 174238467) has the molecular formula C20H33ClF3N5O3 and a molecular weight of 483.96 g/mol. Its IUPAC name is N-tert-butyl-1-[(1R,5S)-8-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-8-azabicyclo[3.2.1]octan-3-yl]piperidine-4-carboxamide;hydrate;hydrochloride.

Molecular Properties

Compound NameN-tert-butyl-1-[(1R,5S)-8-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-8-azabicyclo[3.2.1]octan-3-yl]piperidine-4-carboxamide;hydrate;hydrochloride
PubChem CID174238467
Molecular FormulaC20H33ClF3N5O3
Molecular Weight483.96 g/mol
Exact Mass483.22
IUPAC NameN-tert-butyl-1-[(1R,5S)-8-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-8-azabicyclo[3.2.1]octan-3-yl]piperidine-4-carboxamide;hydrate;hydrochloride
SMILESCC(C)(C)NC(=O)C1CCN(C2C[C@H]3CC[C@@H](C2)N3c2nc(C(F)(F)F)no2)CC1.Cl.O
InChIInChI=1S/C20H30F3N5O2.ClH.H2O/c1-19(2,3)25-16(29)12-6-8-27(9-7-12)15-10-13-4-5-14(11-15)28(13)18-24-17(26-30-18)20(21,22)23;;/h12-15H,4-11H2,1-3H3,(H,25,29);1H;1H2/t13-,14+,15?;;
InChIKeyVQYUHVIRHWQUAB-XQSJJHPKSA-N
XLogP2.81
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.96
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-tert-butyl-1-[(1R,5S)-8-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-8-azabicyclo[3.2.1]octan-3-yl]piperidine-4-carboxamide;hydrate;hydrochloride with MolForge

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Related Compounds

N-tert-butyl-1-[(1R,5R)-8-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-8-azabicyclo[3.2.1]octan-3-yl]piperidine-4-carboxamide;hydrochloride
CID 171600997
N-tert-butyl-1-[(1R,5R)-8-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-8-azabicyclo[3.2.1]octan-3-yl]piperidine-4-carboxamide
CID 171600992
1-[(1S,5R)-8-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-8-azabicyclo[3.2.1]octan-3-yl]piperidine-4-carboxamide;hydrate;hydrochloride
CID 175782206
azepan-1-yl-[1-[8-(3-methyl-1,2,4-oxadiazol-5-yl)-8-azabicyclo[3.2.1]octan-3-yl]piperidin-4-yl]methanone
CID 146279257
1-[8-[4-(trifluoromethyl)oxadiazol-5-yl]-8-azabicyclo[3.2.1]octan-3-yl]piperidine-4-carboxylic acid
CID 171600993
N-tert-butyl-1-propan-2-ylpiperidine-4-carboxamide
CID 155453359
1-acetyl-N-tert-butylpiperidine-4-carboxamide
CID 17148671
4-N-tert-butyl-1-N,1-N-dimethylpiperidine-1,4-dicarboxamide
CID 60779224
N-(1-methylcyclobutyl)-3-[8-(3-methyl-1,2,4-oxadiazol-5-yl)-8-azabicyclo[3.2.1]octan-3-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
CID 156754685
N-[2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclopropanecarboxamide
CID 166266619
1-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-N-methylpiperidine-4-carboxamide
CID 37258781
N-tert-butylcyclooctanecarboxamide
CID 65022804

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[(1R,5S)-8-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-8-azabicyclo[3.2.1]octan-3-yl]piperidine-4-carboxamide;hydrate;hydrochloride?
The IUPAC name of N-tert-butyl-1-[(1R,5S)-8-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-8-azabicyclo[3.2.1]octan-3-yl]piperidine-4-carboxamide;hydrate;hydrochloride (CID 174238467) is N-tert-butyl-1-[(1R,5S)-8-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-8-azabicyclo[3.2.1]octan-3-yl]piperidine-4-carboxamide;hydrate;hydrochloride.
What is the SMILES notation for N-tert-butyl-1-[(1R,5S)-8-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-8-azabicyclo[3.2.1]octan-3-yl]piperidine-4-carboxamide;hydrate;hydrochloride?
The canonical SMILES for N-tert-butyl-1-[(1R,5S)-8-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-8-azabicyclo[3.2.1]octan-3-yl]piperidine-4-carboxamide;hydrate;hydrochloride is CC(C)(C)NC(=O)C1CCN(C2C[C@H]3CC[C@@H](C2)N3c2nc(C(F)(F)F)no2)CC1.Cl.O.
What is the InChIKey of N-tert-butyl-1-[(1R,5S)-8-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-8-azabicyclo[3.2.1]octan-3-yl]piperidine-4-carboxamide;hydrate;hydrochloride?
The InChIKey is VQYUHVIRHWQUAB-XQSJJHPKSA-N. The full InChI is InChI=1S/C20H30F3N5O2.ClH.H2O/c1-19(2,3)25-16(29)12-6-8-27(9-7-12)15-10-13-4-5-14(11-15)28(13)18-24-17(26-30-18)20(21,22)23;;/h12-15H,4-11H2,1-3H3,(H,25,29);1H;1H2/t13-,14+,15?;;.
What are the key properties of N-tert-butyl-1-[(1R,5S)-8-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-8-azabicyclo[3.2.1]octan-3-yl]piperidine-4-carboxamide;hydrate;hydrochloride?
N-tert-butyl-1-[(1R,5S)-8-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-8-azabicyclo[3.2.1]octan-3-yl]piperidine-4-carboxamide;hydrate;hydrochloride has a molecular weight of 483.96 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[(1R,5S)-8-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-8-azabicyclo[3.2.1]octan-3-yl]piperidine-4-carboxamide;hydrate;hydrochloride is sourced from PubChem (CID 174238467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).