4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

C22H28F3N3O2 — CID 73419841

IUPAC4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESO=C1CC(C(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)C2CCCCC2N1
InChIInChI=1S/C22H28F3N3O2/c23-22(24,25)16-5-3-4-15(12-16)14-27-8-10-28(11-9-27)21(30)18-13-20(29)26-19-7-2-1-6-17(18)19/h3-5,12,17-19H,1-2,6-11,13-14H2,(H,26,29)
InChIKeyWFODUFXKAQAKDN-UHFFFAOYSA-N
MW423.48 g/mol
LogP3.04
Rot. Bonds3

About 4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (PubChem CID 73419841) has the molecular formula C22H28F3N3O2 and a molecular weight of 423.48 g/mol. Its IUPAC name is 4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
PubChem CID73419841
Molecular FormulaC22H28F3N3O2
Molecular Weight423.48 g/mol
Exact Mass423.21
IUPAC Name4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESO=C1CC(C(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)C2CCCCC2N1
InChIInChI=1S/C22H28F3N3O2/c23-22(24,25)16-5-3-4-15(12-16)14-27-8-10-28(11-9-27)21(30)18-13-20(29)26-19-7-2-1-6-17(18)19/h3-5,12,17-19H,1-2,6-11,13-14H2,(H,26,29)
InChIKeyWFODUFXKAQAKDN-UHFFFAOYSA-N
XLogP3.04
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The IUPAC name of 4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (CID 73419841) is 4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one.
What is the SMILES notation for 4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The canonical SMILES for 4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is O=C1CC(C(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)C2CCCCC2N1.
What is the InChIKey of 4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The InChIKey is WFODUFXKAQAKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N3O2/c23-22(24,25)16-5-3-4-15(12-16)14-27-8-10-28(11-9-27)21(30)18-13-20(29)26-19-7-2-1-6-17(18)19/h3-5,12,17-19H,1-2,6-11,13-14H2,(H,26,29).
What are the key properties of 4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one has a molecular weight of 423.48 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is sourced from PubChem (CID 73419841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).