1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate

C23H30F6N4O3 — CID 122530091

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate
SMILESCC(=O)N1CCN(Cc2cccc(CN3CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)c2C)CC1
InChIInChI=1S/C23H30F6N4O3/c1-16-18(14-30-6-10-32(11-7-30)17(2)34)4-3-5-19(16)15-31-8-12-33(13-9-31)21(35)36-20(22(24,25)26)23(27,28)29/h3-5,20H,6-15H2,1-2H3
InChIKeyFRVWVWDEWOKALZ-UHFFFAOYSA-N
MW524.51 g/mol
LogP3.41
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate (PubChem CID 122530091) has the molecular formula C23H30F6N4O3 and a molecular weight of 524.51 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate
PubChem CID122530091
Molecular FormulaC23H30F6N4O3
Molecular Weight524.51 g/mol
Exact Mass524.22
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate
SMILESCC(=O)N1CCN(Cc2cccc(CN3CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)c2C)CC1
InChIInChI=1S/C23H30F6N4O3/c1-16-18(14-30-6-10-32(11-7-30)17(2)34)4-3-5-19(16)15-31-8-12-33(13-9-31)21(35)36-20(22(24,25)26)23(27,28)29/h3-5,20H,6-15H2,1-2H3
InChIKeyFRVWVWDEWOKALZ-UHFFFAOYSA-N
XLogP3.41
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.51
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

Methyl 9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 3235365
US10030020, Example 162
CID 132114524
US10030020, Example 163
CID 132114547
US10030020, Example 149
CID 132114549
US10030020, Example 147
CID 132114562
US10030020, Example 152
CID 132114588
US10030020, Example 148
CID 132114605
US10030020, Example 160
CID 132114666
US10030020, Example 177
CID 132114742
US10030020, Example 145
CID 132114768
US10030020, Example 180
CID 132114833
US10030020, Example 164
CID 132114868

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate (CID 122530091) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate is CC(=O)N1CCN(Cc2cccc(CN3CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)c2C)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate?
The InChIKey is FRVWVWDEWOKALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F6N4O3/c1-16-18(14-30-6-10-32(11-7-30)17(2)34)4-3-5-19(16)15-31-8-12-33(13-9-31)21(35)36-20(22(24,25)26)23(27,28)29/h3-5,20H,6-15H2,1-2H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate has a molecular weight of 524.51 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 122530091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).