1-methyl-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]piperazine;1,1,1-trifluoro-3-[4-(4-methylpiperazin-1-yl)cyclohexyl]propan-2-one

C28H48F6N4O — CID 158696643

IUPAC1-methyl-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]piperazine;1,1,1-trifluoro-3-[4-(4-methylpiperazin-1-yl)cyclohexyl]propan-2-one
SMILESCN1CCN(C2CCC(CC(=O)C(F)(F)F)CC2)CC1.CN1CCN(C2CCC(CCC(F)(F)F)CC2)CC1
InChIInChI=1S/C14H23F3N2O.C14H25F3N2/c1-18-6-8-19(9-7-18)12-4-2-11(3-5-12)10-13(20)14(15,16)17;1-18-8-10-19(11-9-18)13-4-2-12(3-5-13)6-7-14(15,16)17/h11-12H,2-10H2,1H3;12-13H,2-11H2,1H3
InChIKeyIHAJJDDTYPYYSF-UHFFFAOYSA-N
MW570.71 g/mol
LogP5.45
Rot. Bonds6

About 1-methyl-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]piperazine;1,1,1-trifluoro-3-[4-(4-methylpiperazin-1-yl)cyclohexyl]propan-2-one

1-methyl-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]piperazine;1,1,1-trifluoro-3-[4-(4-methylpiperazin-1-yl)cyclohexyl]propan-2-one (PubChem CID 158696643) has the molecular formula C28H48F6N4O and a molecular weight of 570.71 g/mol. Its IUPAC name is 1-methyl-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]piperazine;1,1,1-trifluoro-3-[4-(4-methylpiperazin-1-yl)cyclohexyl]propan-2-one.

Molecular Properties

Compound Name1-methyl-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]piperazine;1,1,1-trifluoro-3-[4-(4-methylpiperazin-1-yl)cyclohexyl]propan-2-one
PubChem CID158696643
Molecular FormulaC28H48F6N4O
Molecular Weight570.71 g/mol
Exact Mass570.37
IUPAC Name1-methyl-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]piperazine;1,1,1-trifluoro-3-[4-(4-methylpiperazin-1-yl)cyclohexyl]propan-2-one
SMILESCN1CCN(C2CCC(CC(=O)C(F)(F)F)CC2)CC1.CN1CCN(C2CCC(CCC(F)(F)F)CC2)CC1
InChIInChI=1S/C14H23F3N2O.C14H25F3N2/c1-18-6-8-19(9-7-18)12-4-2-11(3-5-12)10-13(20)14(15,16)17;1-18-8-10-19(11-9-18)13-4-2-12(3-5-13)6-7-14(15,16)17/h11-12H,2-10H2,1H3;12-13H,2-11H2,1H3
InChIKeyIHAJJDDTYPYYSF-UHFFFAOYSA-N
XLogP5.45
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.71
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]piperazine;1,1,1-trifluoro-3-[4-(4-methylpiperazin-1-yl)cyclohexyl]propan-2-one?
The IUPAC name of 1-methyl-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]piperazine;1,1,1-trifluoro-3-[4-(4-methylpiperazin-1-yl)cyclohexyl]propan-2-one (CID 158696643) is 1-methyl-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]piperazine;1,1,1-trifluoro-3-[4-(4-methylpiperazin-1-yl)cyclohexyl]propan-2-one.
What is the SMILES notation for 1-methyl-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]piperazine;1,1,1-trifluoro-3-[4-(4-methylpiperazin-1-yl)cyclohexyl]propan-2-one?
The canonical SMILES for 1-methyl-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]piperazine;1,1,1-trifluoro-3-[4-(4-methylpiperazin-1-yl)cyclohexyl]propan-2-one is CN1CCN(C2CCC(CC(=O)C(F)(F)F)CC2)CC1.CN1CCN(C2CCC(CCC(F)(F)F)CC2)CC1.
What is the InChIKey of 1-methyl-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]piperazine;1,1,1-trifluoro-3-[4-(4-methylpiperazin-1-yl)cyclohexyl]propan-2-one?
The InChIKey is IHAJJDDTYPYYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N2O.C14H25F3N2/c1-18-6-8-19(9-7-18)12-4-2-11(3-5-12)10-13(20)14(15,16)17;1-18-8-10-19(11-9-18)13-4-2-12(3-5-13)6-7-14(15,16)17/h11-12H,2-10H2,1H3;12-13H,2-11H2,1H3.
What are the key properties of 1-methyl-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]piperazine;1,1,1-trifluoro-3-[4-(4-methylpiperazin-1-yl)cyclohexyl]propan-2-one?
1-methyl-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]piperazine;1,1,1-trifluoro-3-[4-(4-methylpiperazin-1-yl)cyclohexyl]propan-2-one has a molecular weight of 570.71 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]piperazine;1,1,1-trifluoro-3-[4-(4-methylpiperazin-1-yl)cyclohexyl]propan-2-one is sourced from PubChem (CID 158696643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).