[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C20H22F3N3O — CID 113078761

IUPAC[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCN(C)c1ccc(N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C20H22F3N3O/c1-24(2)17-7-9-18(10-8-17)25-11-13-26(14-12-25)19(27)15-3-5-16(6-4-15)20(21,22)23/h3-10H,11-14H2,1-2H3
InChIKeyKJBMJOUVIRFWSG-UHFFFAOYSA-N
MW377.41 g/mol
LogP3.73
Rot. Bonds3

About [4-[4-(dimethylamino)phenyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 113078761) has the molecular formula C20H22F3N3O and a molecular weight of 377.41 g/mol. Its IUPAC name is [4-[4-(dimethylamino)phenyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID113078761
Molecular FormulaC20H22F3N3O
Molecular Weight377.41 g/mol
Exact Mass377.17
IUPAC Name[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCN(C)c1ccc(N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C20H22F3N3O/c1-24(2)17-7-9-18(10-8-17)25-11-13-26(14-12-25)19(27)15-3-5-16(6-4-15)20(21,22)23/h3-10H,11-14H2,1-2H3
InChIKeyKJBMJOUVIRFWSG-UHFFFAOYSA-N
XLogP3.73
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(dimethylamino)phenyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[4-(dimethylamino)phenyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 113078761) is [4-[4-(dimethylamino)phenyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[4-(dimethylamino)phenyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[4-(dimethylamino)phenyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is CN(C)c1ccc(N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of [4-[4-(dimethylamino)phenyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is KJBMJOUVIRFWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O/c1-24(2)17-7-9-18(10-8-17)25-11-13-26(14-12-25)19(27)15-3-5-16(6-4-15)20(21,22)23/h3-10H,11-14H2,1-2H3.
What are the key properties of [4-[4-(dimethylamino)phenyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 377.41 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(dimethylamino)phenyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 113078761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).