7-[4-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one

C24H28F3N3O2 — CID 66559777

IUPAC7-[4-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2ccc(OCCCCN3CCN(c4ccccc4C(F)(F)F)CC3)cc2N1
InChIInChI=1S/C24H28F3N3O2/c25-24(26,27)20-5-1-2-6-22(20)30-14-12-29(13-15-30)11-3-4-16-32-19-9-7-18-8-10-23(31)28-21(18)17-19/h1-2,5-7,9,17H,3-4,8,10-16H2,(H,28,31)
InChIKeyNXHZOGJHNYRAGN-UHFFFAOYSA-N
MW447.50 g/mol
LogP4.57
Rot. Bonds7

About 7-[4-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one

7-[4-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 66559777) has the molecular formula C24H28F3N3O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is 7-[4-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[4-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID66559777
Molecular FormulaC24H28F3N3O2
Molecular Weight447.50 g/mol
Exact Mass447.21
IUPAC Name7-[4-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2ccc(OCCCCN3CCN(c4ccccc4C(F)(F)F)CC3)cc2N1
InChIInChI=1S/C24H28F3N3O2/c25-24(26,27)20-5-1-2-6-22(20)30-14-12-29(13-15-30)11-3-4-16-32-19-9-7-18-8-10-23(31)28-21(18)17-19/h1-2,5-7,9,17H,3-4,8,10-16H2,(H,28,31)
InChIKeyNXHZOGJHNYRAGN-UHFFFAOYSA-N
XLogP4.57
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 11204336
CID 137653313
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CID 10502413
CID 10502413
CID 10692886
CID 10692886
CID 162623707
CID 162623707
CID 16658899
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CID 163839
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Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 7-[4-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one (CID 66559777) is 7-[4-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 7-[4-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 7-[4-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2ccc(OCCCCN3CCN(c4ccccc4C(F)(F)F)CC3)cc2N1.
What is the InChIKey of 7-[4-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is NXHZOGJHNYRAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O2/c25-24(26,27)20-5-1-2-6-22(20)30-14-12-29(13-15-30)11-3-4-16-32-19-9-7-18-8-10-23(31)28-21(18)17-19/h1-2,5-7,9,17H,3-4,8,10-16H2,(H,28,31).
What are the key properties of 7-[4-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
7-[4-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 447.50 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 66559777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).