1-tert-butyl-4-[[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine

C22H34F3N3O — CID 172694965

IUPAC1-tert-butyl-4-[[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine
SMILESCOC1CCN(c2cc(C(F)(F)F)ccc2CN2CCN(C(C)(C)C)CC2)CC1
InChIInChI=1S/C22H34F3N3O/c1-21(2,3)28-13-11-26(12-14-28)16-17-5-6-18(22(23,24)25)15-20(17)27-9-7-19(29-4)8-10-27/h5-6,15,19H,7-14,16H2,1-4H3
InChIKeyCESYOYRZPCWKDW-UHFFFAOYSA-N
MW413.53 g/mol
LogP4.24
Rot. Bonds4

About 1-tert-butyl-4-[[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine

1-tert-butyl-4-[[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine (PubChem CID 172694965) has the molecular formula C22H34F3N3O and a molecular weight of 413.53 g/mol. Its IUPAC name is 1-tert-butyl-4-[[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-tert-butyl-4-[[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine
PubChem CID172694965
Molecular FormulaC22H34F3N3O
Molecular Weight413.53 g/mol
Exact Mass413.27
IUPAC Name1-tert-butyl-4-[[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine
SMILESCOC1CCN(c2cc(C(F)(F)F)ccc2CN2CCN(C(C)(C)C)CC2)CC1
InChIInChI=1S/C22H34F3N3O/c1-21(2,3)28-13-11-26(12-14-28)16-17-5-6-18(22(23,24)25)15-20(17)27-9-7-19(29-4)8-10-27/h5-6,15,19H,7-14,16H2,1-4H3
InChIKeyCESYOYRZPCWKDW-UHFFFAOYSA-N
XLogP4.24
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine?
The IUPAC name of 1-tert-butyl-4-[[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine (CID 172694965) is 1-tert-butyl-4-[[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine.
What is the SMILES notation for 1-tert-butyl-4-[[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine?
The canonical SMILES for 1-tert-butyl-4-[[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine is COC1CCN(c2cc(C(F)(F)F)ccc2CN2CCN(C(C)(C)C)CC2)CC1.
What is the InChIKey of 1-tert-butyl-4-[[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine?
The InChIKey is CESYOYRZPCWKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F3N3O/c1-21(2,3)28-13-11-26(12-14-28)16-17-5-6-18(22(23,24)25)15-20(17)27-9-7-19(29-4)8-10-27/h5-6,15,19H,7-14,16H2,1-4H3.
What are the key properties of 1-tert-butyl-4-[[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine?
1-tert-butyl-4-[[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine has a molecular weight of 413.53 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine is sourced from PubChem (CID 172694965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).