ethane;1-ethyl-4-(trifluoromethyl)benzene;1-[1-(4-methylphenyl)cyclobutyl]-2-piperidin-1-ylethanol

C29H42F3NO — CID 142125218

IUPACethane;1-ethyl-4-(trifluoromethyl)benzene;1-[1-(4-methylphenyl)cyclobutyl]-2-piperidin-1-ylethanol
SMILESCC.CCc1ccc(C(F)(F)F)cc1.Cc1ccc(C2(C(O)CN3CCCCC3)CCC2)cc1
InChIInChI=1S/C18H27NO.C9H9F3.C2H6/c1-15-6-8-16(9-7-15)18(10-5-11-18)17(20)14-19-12-3-2-4-13-19;1-2-7-3-5-8(6-4-7)9(10,11)12;1-2/h6-9,17,20H,2-5,10-14H2,1H3;3-6H,2H2,1H3;1-2H3
InChIKeySJQRVGMDZDCXNL-UHFFFAOYSA-N
MW477.66 g/mol
LogP7.56
Rot. Bonds5

About ethane;1-ethyl-4-(trifluoromethyl)benzene;1-[1-(4-methylphenyl)cyclobutyl]-2-piperidin-1-ylethanol

ethane;1-ethyl-4-(trifluoromethyl)benzene;1-[1-(4-methylphenyl)cyclobutyl]-2-piperidin-1-ylethanol (PubChem CID 142125218) has the molecular formula C29H42F3NO and a molecular weight of 477.66 g/mol. Its IUPAC name is ethane;1-ethyl-4-(trifluoromethyl)benzene;1-[1-(4-methylphenyl)cyclobutyl]-2-piperidin-1-ylethanol.

Molecular Properties

Compound Nameethane;1-ethyl-4-(trifluoromethyl)benzene;1-[1-(4-methylphenyl)cyclobutyl]-2-piperidin-1-ylethanol
PubChem CID142125218
Molecular FormulaC29H42F3NO
Molecular Weight477.66 g/mol
Exact Mass477.32
IUPAC Nameethane;1-ethyl-4-(trifluoromethyl)benzene;1-[1-(4-methylphenyl)cyclobutyl]-2-piperidin-1-ylethanol
SMILESCC.CCc1ccc(C(F)(F)F)cc1.Cc1ccc(C2(C(O)CN3CCCCC3)CCC2)cc1
InChIInChI=1S/C18H27NO.C9H9F3.C2H6/c1-15-6-8-16(9-7-15)18(10-5-11-18)17(20)14-19-12-3-2-4-13-19;1-2-7-3-5-8(6-4-7)9(10,11)12;1-2/h6-9,17,20H,2-5,10-14H2,1H3;3-6H,2H2,1H3;1-2H3
InChIKeySJQRVGMDZDCXNL-UHFFFAOYSA-N
XLogP7.56
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.66
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;1-ethyl-4-(trifluoromethyl)benzene;1-[1-(4-methylphenyl)cyclobutyl]-2-piperidin-1-ylethanol?
The IUPAC name of ethane;1-ethyl-4-(trifluoromethyl)benzene;1-[1-(4-methylphenyl)cyclobutyl]-2-piperidin-1-ylethanol (CID 142125218) is ethane;1-ethyl-4-(trifluoromethyl)benzene;1-[1-(4-methylphenyl)cyclobutyl]-2-piperidin-1-ylethanol.
What is the SMILES notation for ethane;1-ethyl-4-(trifluoromethyl)benzene;1-[1-(4-methylphenyl)cyclobutyl]-2-piperidin-1-ylethanol?
The canonical SMILES for ethane;1-ethyl-4-(trifluoromethyl)benzene;1-[1-(4-methylphenyl)cyclobutyl]-2-piperidin-1-ylethanol is CC.CCc1ccc(C(F)(F)F)cc1.Cc1ccc(C2(C(O)CN3CCCCC3)CCC2)cc1.
What is the InChIKey of ethane;1-ethyl-4-(trifluoromethyl)benzene;1-[1-(4-methylphenyl)cyclobutyl]-2-piperidin-1-ylethanol?
The InChIKey is SJQRVGMDZDCXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO.C9H9F3.C2H6/c1-15-6-8-16(9-7-15)18(10-5-11-18)17(20)14-19-12-3-2-4-13-19;1-2-7-3-5-8(6-4-7)9(10,11)12;1-2/h6-9,17,20H,2-5,10-14H2,1H3;3-6H,2H2,1H3;1-2H3.
What are the key properties of ethane;1-ethyl-4-(trifluoromethyl)benzene;1-[1-(4-methylphenyl)cyclobutyl]-2-piperidin-1-ylethanol?
ethane;1-ethyl-4-(trifluoromethyl)benzene;1-[1-(4-methylphenyl)cyclobutyl]-2-piperidin-1-ylethanol has a molecular weight of 477.66 g/mol, XLogP of 7.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethyl-4-(trifluoromethyl)benzene;1-[1-(4-methylphenyl)cyclobutyl]-2-piperidin-1-ylethanol is sourced from PubChem (CID 142125218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).