1-tert-butyl-4-[5-[3-(2,2-dimethylpropoxy)-2,2-difluoropropoxy]-2-pyridinyl]piperazine

C21H35F2N3O2 — CID 146547659

IUPAC1-tert-butyl-4-[5-[3-(2,2-dimethylpropoxy)-2,2-difluoropropoxy]-2-pyridinyl]piperazine
SMILESCC(C)(C)COCC(F)(F)COc1ccc(N2CCN(C(C)(C)C)CC2)nc1
InChIInChI=1S/C21H35F2N3O2/c1-19(2,3)14-27-15-21(22,23)16-28-17-7-8-18(24-13-17)25-9-11-26(12-10-25)20(4,5)6/h7-8,13H,9-12,14-16H2,1-6H3
InChIKeyABZHFZCRMRQNOI-UHFFFAOYSA-N
MW399.53 g/mol
LogP4.08
Rot. Bonds7

About 1-tert-butyl-4-[5-[3-(2,2-dimethylpropoxy)-2,2-difluoropropoxy]-2-pyridinyl]piperazine

1-tert-butyl-4-[5-[3-(2,2-dimethylpropoxy)-2,2-difluoropropoxy]-2-pyridinyl]piperazine (PubChem CID 146547659) has the molecular formula C21H35F2N3O2 and a molecular weight of 399.53 g/mol. Its IUPAC name is 1-tert-butyl-4-[5-[3-(2,2-dimethylpropoxy)-2,2-difluoropropoxy]-2-pyridinyl]piperazine.

Molecular Properties

Compound Name1-tert-butyl-4-[5-[3-(2,2-dimethylpropoxy)-2,2-difluoropropoxy]-2-pyridinyl]piperazine
PubChem CID146547659
Molecular FormulaC21H35F2N3O2
Molecular Weight399.53 g/mol
Exact Mass399.27
IUPAC Name1-tert-butyl-4-[5-[3-(2,2-dimethylpropoxy)-2,2-difluoropropoxy]-2-pyridinyl]piperazine
SMILESCC(C)(C)COCC(F)(F)COc1ccc(N2CCN(C(C)(C)C)CC2)nc1
InChIInChI=1S/C21H35F2N3O2/c1-19(2,3)14-27-15-21(22,23)16-28-17-7-8-18(24-13-17)25-9-11-26(12-10-25)20(4,5)6/h7-8,13H,9-12,14-16H2,1-6H3
InChIKeyABZHFZCRMRQNOI-UHFFFAOYSA-N
XLogP4.08
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-tert-butyl-4-[5-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxy]propoxy]-2-pyridinyl]piperazine
CID 134488836
N-[3-[[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]oxy]propyl]-2-methylpropan-2-amine
CID 134488841
N-[2,2-difluoro-3-[(6-piperazin-1-yl-3-pyridinyl)oxy]propyl]-2-methylpropan-2-amine
CID 177295907
1-[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-N,N-dimethylmethanamine
CID 166010057
2-tert-butyl-5-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxy]propoxy]pyridine;1-tert-butyl-4-[5-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxy]propoxy]-2-pyridinyl]piperazine;N-[2-[2-[2-(4-tert-butylpiperazin-1-yl)ethoxy]ethoxy]ethyl]-2-methylpropan-2-amine;N-[3-[[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]oxy]-2,2-difluoropropyl]-2-methylpropan-2-amine;2-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxy]propoxy]-2-methylpropane;N-[2,2-difluoro-3-[[6-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-3-pyridinyl]oxy]propyl]-2-methylpropan-2-amine;2-methyl-N-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]propan-2-amine;2-methyl-N-[2-[2-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propan-2-amine;2-methyl-2-[2-(2-propan-2-yloxyethoxy)ethoxy]propane;1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethyl]piperazine
CID 157050435
4-(4-tert-butylpiperazin-1-yl)-6-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]pyrimidine
CID 171429593
1-[5-(trifluoromethoxy)-2-pyridinyl]azepane
CID 133487864
1-(4-methoxy-2,4-dimethylpentyl)-4-(5-methoxy-2-pyridinyl)piperazine
CID 142385803
2-[4-[5-(trifluoromethoxy)-2-pyridinyl]piperazin-1-yl]ethanol
CID 133488124
1-pyridin-2-yl-4-[5-(trifluoromethoxy)-2-pyridinyl]piperazine
CID 133488140
2-methyl-N-[3-[[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]oxy]propyl]propan-2-amine
CID 155769124
1-(2,2,3,3-tetrafluoropropyl)-4-[5-(trifluoromethoxy)-2-pyridinyl]piperazine
CID 167756362

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[5-[3-(2,2-dimethylpropoxy)-2,2-difluoropropoxy]-2-pyridinyl]piperazine?
The IUPAC name of 1-tert-butyl-4-[5-[3-(2,2-dimethylpropoxy)-2,2-difluoropropoxy]-2-pyridinyl]piperazine (CID 146547659) is 1-tert-butyl-4-[5-[3-(2,2-dimethylpropoxy)-2,2-difluoropropoxy]-2-pyridinyl]piperazine.
What is the SMILES notation for 1-tert-butyl-4-[5-[3-(2,2-dimethylpropoxy)-2,2-difluoropropoxy]-2-pyridinyl]piperazine?
The canonical SMILES for 1-tert-butyl-4-[5-[3-(2,2-dimethylpropoxy)-2,2-difluoropropoxy]-2-pyridinyl]piperazine is CC(C)(C)COCC(F)(F)COc1ccc(N2CCN(C(C)(C)C)CC2)nc1.
What is the InChIKey of 1-tert-butyl-4-[5-[3-(2,2-dimethylpropoxy)-2,2-difluoropropoxy]-2-pyridinyl]piperazine?
The InChIKey is ABZHFZCRMRQNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35F2N3O2/c1-19(2,3)14-27-15-21(22,23)16-28-17-7-8-18(24-13-17)25-9-11-26(12-10-25)20(4,5)6/h7-8,13H,9-12,14-16H2,1-6H3.
What are the key properties of 1-tert-butyl-4-[5-[3-(2,2-dimethylpropoxy)-2,2-difluoropropoxy]-2-pyridinyl]piperazine?
1-tert-butyl-4-[5-[3-(2,2-dimethylpropoxy)-2,2-difluoropropoxy]-2-pyridinyl]piperazine has a molecular weight of 399.53 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[5-[3-(2,2-dimethylpropoxy)-2,2-difluoropropoxy]-2-pyridinyl]piperazine is sourced from PubChem (CID 146547659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).