1-tert-butyl-4-[[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]phenyl]methyl]piperazine

C23H30F3N3O — CID 141305143

IUPAC1-tert-butyl-4-[[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]phenyl]methyl]piperazine
SMILESCC(C)(C)N1CCN(Cc2ccc(CCOc3ccc(C(F)(F)F)cn3)cc2)CC1
InChIInChI=1S/C23H30F3N3O/c1-22(2,3)29-13-11-28(12-14-29)17-19-6-4-18(5-7-19)10-15-30-21-9-8-20(16-27-21)23(24,25)26/h4-9,16H,10-15,17H2,1-3H3
InChIKeyCXTUNRVRGJGDGO-UHFFFAOYSA-N
MW421.51 g/mol
LogP4.64
Rot. Bonds6

About 1-tert-butyl-4-[[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]phenyl]methyl]piperazine

1-tert-butyl-4-[[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]phenyl]methyl]piperazine (PubChem CID 141305143) has the molecular formula C23H30F3N3O and a molecular weight of 421.51 g/mol. Its IUPAC name is 1-tert-butyl-4-[[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-tert-butyl-4-[[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]phenyl]methyl]piperazine
PubChem CID141305143
Molecular FormulaC23H30F3N3O
Molecular Weight421.51 g/mol
Exact Mass421.23
IUPAC Name1-tert-butyl-4-[[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]phenyl]methyl]piperazine
SMILESCC(C)(C)N1CCN(Cc2ccc(CCOc3ccc(C(F)(F)F)cn3)cc2)CC1
InChIInChI=1S/C23H30F3N3O/c1-22(2,3)29-13-11-28(12-14-29)17-19-6-4-18(5-7-19)10-15-30-21-9-8-20(16-27-21)23(24,25)26/h4-9,16H,10-15,17H2,1-3H3
InChIKeyCXTUNRVRGJGDGO-UHFFFAOYSA-N
XLogP4.64
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-tert-butyl-4-[[4-(chloromethyl)phenyl]methyl]piperazine
CID 67328022
1-[(4-chlorophenyl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 45277944
5-(trifluoromethyl)-2-[3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]propoxy]pyridine
CID 57449137
1-benzyl-4-tert-butylpiperazine
CID 3591937
3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-amine
CID 22175085
1-propan-2-yl-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine
CID 126752868
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one
CID 155539883
1-[4-[(4-tert-butylpiperazin-1-yl)methyl]phenyl]-N-methylmethanamine
CID 62463358
4-[(4-tert-butylpiperazin-1-yl)methyl]benzoic acid
CID 61432695
tert-butyl 4-[[4-(2-pyridin-2-yloxyethyl)phenyl]methyl]piperazine-1-carboxylate
CID 140599177
5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)pyridine
CID 67960770
1-[(3,5-difluorophenyl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazine
CID 171995648

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]phenyl]methyl]piperazine?
The IUPAC name of 1-tert-butyl-4-[[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]phenyl]methyl]piperazine (CID 141305143) is 1-tert-butyl-4-[[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]phenyl]methyl]piperazine.
What is the SMILES notation for 1-tert-butyl-4-[[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]phenyl]methyl]piperazine?
The canonical SMILES for 1-tert-butyl-4-[[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]phenyl]methyl]piperazine is CC(C)(C)N1CCN(Cc2ccc(CCOc3ccc(C(F)(F)F)cn3)cc2)CC1.
What is the InChIKey of 1-tert-butyl-4-[[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]phenyl]methyl]piperazine?
The InChIKey is CXTUNRVRGJGDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N3O/c1-22(2,3)29-13-11-28(12-14-29)17-19-6-4-18(5-7-19)10-15-30-21-9-8-20(16-27-21)23(24,25)26/h4-9,16H,10-15,17H2,1-3H3.
What are the key properties of 1-tert-butyl-4-[[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]phenyl]methyl]piperazine?
1-tert-butyl-4-[[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]phenyl]methyl]piperazine has a molecular weight of 421.51 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]phenyl]methyl]piperazine is sourced from PubChem (CID 141305143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).