4-(3-ethyl-1-methylpiperidin-3-yl)-1-[2-ethyl-4-(trifluoromethyl)phenyl]butan-1-one

C21H30F3NO — CID 91408816

IUPAC4-(3-ethyl-1-methylpiperidin-3-yl)-1-[2-ethyl-4-(trifluoromethyl)phenyl]butan-1-one
SMILESCCc1cc(C(F)(F)F)ccc1C(=O)CCCC1(CC)CCCN(C)C1
InChIInChI=1S/C21H30F3NO/c1-4-16-14-17(21(22,23)24)9-10-18(16)19(26)8-6-11-20(5-2)12-7-13-25(3)15-20/h9-10,14H,4-8,11-13,15H2,1-3H3
InChIKeySVWBAQWZDAPGPB-UHFFFAOYSA-N
MW369.47 g/mol
LogP5.74
Rot. Bonds7

About 4-(3-ethyl-1-methylpiperidin-3-yl)-1-[2-ethyl-4-(trifluoromethyl)phenyl]butan-1-one

4-(3-ethyl-1-methylpiperidin-3-yl)-1-[2-ethyl-4-(trifluoromethyl)phenyl]butan-1-one (PubChem CID 91408816) has the molecular formula C21H30F3NO and a molecular weight of 369.47 g/mol. Its IUPAC name is 4-(3-ethyl-1-methylpiperidin-3-yl)-1-[2-ethyl-4-(trifluoromethyl)phenyl]butan-1-one.

Molecular Properties

Compound Name4-(3-ethyl-1-methylpiperidin-3-yl)-1-[2-ethyl-4-(trifluoromethyl)phenyl]butan-1-one
PubChem CID91408816
Molecular FormulaC21H30F3NO
Molecular Weight369.47 g/mol
Exact Mass369.23
IUPAC Name4-(3-ethyl-1-methylpiperidin-3-yl)-1-[2-ethyl-4-(trifluoromethyl)phenyl]butan-1-one
SMILESCCc1cc(C(F)(F)F)ccc1C(=O)CCCC1(CC)CCCN(C)C1
InChIInChI=1S/C21H30F3NO/c1-4-16-14-17(21(22,23)24)9-10-18(16)19(26)8-6-11-20(5-2)12-7-13-25(3)15-20/h9-10,14H,4-8,11-13,15H2,1-3H3
InChIKeySVWBAQWZDAPGPB-UHFFFAOYSA-N
XLogP5.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.47
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-1-methylpiperidin-3-yl)-1-[2-ethyl-4-(trifluoromethyl)phenyl]butan-1-one?
The IUPAC name of 4-(3-ethyl-1-methylpiperidin-3-yl)-1-[2-ethyl-4-(trifluoromethyl)phenyl]butan-1-one (CID 91408816) is 4-(3-ethyl-1-methylpiperidin-3-yl)-1-[2-ethyl-4-(trifluoromethyl)phenyl]butan-1-one.
What is the SMILES notation for 4-(3-ethyl-1-methylpiperidin-3-yl)-1-[2-ethyl-4-(trifluoromethyl)phenyl]butan-1-one?
The canonical SMILES for 4-(3-ethyl-1-methylpiperidin-3-yl)-1-[2-ethyl-4-(trifluoromethyl)phenyl]butan-1-one is CCc1cc(C(F)(F)F)ccc1C(=O)CCCC1(CC)CCCN(C)C1.
What is the InChIKey of 4-(3-ethyl-1-methylpiperidin-3-yl)-1-[2-ethyl-4-(trifluoromethyl)phenyl]butan-1-one?
The InChIKey is SVWBAQWZDAPGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3NO/c1-4-16-14-17(21(22,23)24)9-10-18(16)19(26)8-6-11-20(5-2)12-7-13-25(3)15-20/h9-10,14H,4-8,11-13,15H2,1-3H3.
What are the key properties of 4-(3-ethyl-1-methylpiperidin-3-yl)-1-[2-ethyl-4-(trifluoromethyl)phenyl]butan-1-one?
4-(3-ethyl-1-methylpiperidin-3-yl)-1-[2-ethyl-4-(trifluoromethyl)phenyl]butan-1-one has a molecular weight of 369.47 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-1-methylpiperidin-3-yl)-1-[2-ethyl-4-(trifluoromethyl)phenyl]butan-1-one is sourced from PubChem (CID 91408816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).