3-(4-benzylpiperidine-1-carbonyl)-1-ethyl-6-(trifluoromethyl)quinolin-4-one

C25H25F3N2O2 — CID 30133681

IUPAC3-(4-benzylpiperidine-1-carbonyl)-1-ethyl-6-(trifluoromethyl)quinolin-4-one
SMILESCCn1cc(C(=O)N2CCC(Cc3ccccc3)CC2)c(=O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C25H25F3N2O2/c1-2-29-16-21(23(31)20-15-19(25(26,27)28)8-9-22(20)29)24(32)30-12-10-18(11-13-30)14-17-6-4-3-5-7-17/h3-9,15-16,18H,2,10-14H2,1H3
InChIKeyALMXEHBPUNCHHW-UHFFFAOYSA-N
MW442.48 g/mol
LogP5.14
Rot. Bonds4

About 3-(4-benzylpiperidine-1-carbonyl)-1-ethyl-6-(trifluoromethyl)quinolin-4-one

3-(4-benzylpiperidine-1-carbonyl)-1-ethyl-6-(trifluoromethyl)quinolin-4-one (PubChem CID 30133681) has the molecular formula C25H25F3N2O2 and a molecular weight of 442.48 g/mol. Its IUPAC name is 3-(4-benzylpiperidine-1-carbonyl)-1-ethyl-6-(trifluoromethyl)quinolin-4-one.

Molecular Properties

Compound Name3-(4-benzylpiperidine-1-carbonyl)-1-ethyl-6-(trifluoromethyl)quinolin-4-one
PubChem CID30133681
Molecular FormulaC25H25F3N2O2
Molecular Weight442.48 g/mol
Exact Mass442.19
IUPAC Name3-(4-benzylpiperidine-1-carbonyl)-1-ethyl-6-(trifluoromethyl)quinolin-4-one
SMILESCCn1cc(C(=O)N2CCC(Cc3ccccc3)CC2)c(=O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C25H25F3N2O2/c1-2-29-16-21(23(31)20-15-19(25(26,27)28)8-9-22(20)29)24(32)30-12-10-18(11-13-30)14-17-6-4-3-5-7-17/h3-9,15-16,18H,2,10-14H2,1H3
InChIKeyALMXEHBPUNCHHW-UHFFFAOYSA-N
XLogP5.14
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.48
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperidine-1-carbonyl)-1-ethyl-6-(trifluoromethyl)quinolin-4-one?
The IUPAC name of 3-(4-benzylpiperidine-1-carbonyl)-1-ethyl-6-(trifluoromethyl)quinolin-4-one (CID 30133681) is 3-(4-benzylpiperidine-1-carbonyl)-1-ethyl-6-(trifluoromethyl)quinolin-4-one.
What is the SMILES notation for 3-(4-benzylpiperidine-1-carbonyl)-1-ethyl-6-(trifluoromethyl)quinolin-4-one?
The canonical SMILES for 3-(4-benzylpiperidine-1-carbonyl)-1-ethyl-6-(trifluoromethyl)quinolin-4-one is CCn1cc(C(=O)N2CCC(Cc3ccccc3)CC2)c(=O)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 3-(4-benzylpiperidine-1-carbonyl)-1-ethyl-6-(trifluoromethyl)quinolin-4-one?
The InChIKey is ALMXEHBPUNCHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O2/c1-2-29-16-21(23(31)20-15-19(25(26,27)28)8-9-22(20)29)24(32)30-12-10-18(11-13-30)14-17-6-4-3-5-7-17/h3-9,15-16,18H,2,10-14H2,1H3.
What are the key properties of 3-(4-benzylpiperidine-1-carbonyl)-1-ethyl-6-(trifluoromethyl)quinolin-4-one?
3-(4-benzylpiperidine-1-carbonyl)-1-ethyl-6-(trifluoromethyl)quinolin-4-one has a molecular weight of 442.48 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperidine-1-carbonyl)-1-ethyl-6-(trifluoromethyl)quinolin-4-one is sourced from PubChem (CID 30133681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).