1-tert-butyl-4-[5-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]hexan-2-yl]piperazine

C21H40F3N3 — CID 135299334

IUPAC1-tert-butyl-4-[5-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]hexan-2-yl]piperazine
SMILESCC(CCC(C)(C)N1CCC(C(F)(F)F)CC1)N1CCN(C(C)(C)C)CC1
InChIInChI=1S/C21H40F3N3/c1-17(25-13-15-26(16-14-25)19(2,3)4)7-10-20(5,6)27-11-8-18(9-12-27)21(22,23)24/h17-18H,7-16H2,1-6H3
InChIKeyCMGOMUGNKAGYHS-UHFFFAOYSA-N
MW391.57 g/mol
LogP4.62
Rot. Bonds5

About 1-tert-butyl-4-[5-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]hexan-2-yl]piperazine

1-tert-butyl-4-[5-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]hexan-2-yl]piperazine (PubChem CID 135299334) has the molecular formula C21H40F3N3 and a molecular weight of 391.57 g/mol. Its IUPAC name is 1-tert-butyl-4-[5-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]hexan-2-yl]piperazine.

Molecular Properties

Compound Name1-tert-butyl-4-[5-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]hexan-2-yl]piperazine
PubChem CID135299334
Molecular FormulaC21H40F3N3
Molecular Weight391.57 g/mol
Exact Mass391.32
IUPAC Name1-tert-butyl-4-[5-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]hexan-2-yl]piperazine
SMILESCC(CCC(C)(C)N1CCC(C(F)(F)F)CC1)N1CCN(C(C)(C)C)CC1
InChIInChI=1S/C21H40F3N3/c1-17(25-13-15-26(16-14-25)19(2,3)4)7-10-20(5,6)27-11-8-18(9-12-27)21(22,23)24/h17-18H,7-16H2,1-6H3
InChIKeyCMGOMUGNKAGYHS-UHFFFAOYSA-N
XLogP4.62
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.57
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[5-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]hexan-2-yl]piperazine?
The IUPAC name of 1-tert-butyl-4-[5-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]hexan-2-yl]piperazine (CID 135299334) is 1-tert-butyl-4-[5-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]hexan-2-yl]piperazine.
What is the SMILES notation for 1-tert-butyl-4-[5-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]hexan-2-yl]piperazine?
The canonical SMILES for 1-tert-butyl-4-[5-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]hexan-2-yl]piperazine is CC(CCC(C)(C)N1CCC(C(F)(F)F)CC1)N1CCN(C(C)(C)C)CC1.
What is the InChIKey of 1-tert-butyl-4-[5-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]hexan-2-yl]piperazine?
The InChIKey is CMGOMUGNKAGYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40F3N3/c1-17(25-13-15-26(16-14-25)19(2,3)4)7-10-20(5,6)27-11-8-18(9-12-27)21(22,23)24/h17-18H,7-16H2,1-6H3.
What are the key properties of 1-tert-butyl-4-[5-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]hexan-2-yl]piperazine?
1-tert-butyl-4-[5-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]hexan-2-yl]piperazine has a molecular weight of 391.57 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[5-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]hexan-2-yl]piperazine is sourced from PubChem (CID 135299334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).