2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-phenyl-2-[4-(trifluoromethyl)phenyl]-3H-1,3-oxazole-4-carbaldehyde

C25H29F3N4O2 — CID 175828463

IUPAC2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-phenyl-2-[4-(trifluoromethyl)phenyl]-3H-1,3-oxazole-4-carbaldehyde
SMILESCN(C)CCN1CCN(C2(c3ccc(C(F)(F)F)cc3)NC(C=O)=C(c3ccccc3)O2)CC1
InChIInChI=1S/C25H29F3N4O2/c1-30(2)12-13-31-14-16-32(17-15-31)25(21-10-8-20(9-11-21)24(26,27)28)29-22(18-33)23(34-25)19-6-4-3-5-7-19/h3-11,18,29H,12-17H2,1-2H3
InChIKeyNJHJOIBAXJWOHS-UHFFFAOYSA-N
MW474.53 g/mol
LogP3.18
Rot. Bonds7

About 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-phenyl-2-[4-(trifluoromethyl)phenyl]-3H-1,3-oxazole-4-carbaldehyde

2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-phenyl-2-[4-(trifluoromethyl)phenyl]-3H-1,3-oxazole-4-carbaldehyde (PubChem CID 175828463) has the molecular formula C25H29F3N4O2 and a molecular weight of 474.53 g/mol. Its IUPAC name is 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-phenyl-2-[4-(trifluoromethyl)phenyl]-3H-1,3-oxazole-4-carbaldehyde.

Molecular Properties

Compound Name2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-phenyl-2-[4-(trifluoromethyl)phenyl]-3H-1,3-oxazole-4-carbaldehyde
PubChem CID175828463
Molecular FormulaC25H29F3N4O2
Molecular Weight474.53 g/mol
Exact Mass474.22
IUPAC Name2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-phenyl-2-[4-(trifluoromethyl)phenyl]-3H-1,3-oxazole-4-carbaldehyde
SMILESCN(C)CCN1CCN(C2(c3ccc(C(F)(F)F)cc3)NC(C=O)=C(c3ccccc3)O2)CC1
InChIInChI=1S/C25H29F3N4O2/c1-30(2)12-13-31-14-16-32(17-15-31)25(21-10-8-20(9-11-21)24(26,27)28)29-22(18-33)23(34-25)19-6-4-3-5-7-19/h3-11,18,29H,12-17H2,1-2H3
InChIKeyNJHJOIBAXJWOHS-UHFFFAOYSA-N
XLogP3.18
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]phenyl]methyl]piperazine-1-carboxamide
CID 21035380
N-methyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-oxazol-5-amine;2,2,2-trifluoroacetaldehyde
CID 143726678
4-[2-oxo-2-(propylamino)ethyl]-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboxamide
CID 24612883
2-methyl-2-(4-methylpiperazin-1-yl)-4,5-diphenyl-3H-1,3-oxazole
CID 68117928

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-phenyl-2-[4-(trifluoromethyl)phenyl]-3H-1,3-oxazole-4-carbaldehyde?
The IUPAC name of 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-phenyl-2-[4-(trifluoromethyl)phenyl]-3H-1,3-oxazole-4-carbaldehyde (CID 175828463) is 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-phenyl-2-[4-(trifluoromethyl)phenyl]-3H-1,3-oxazole-4-carbaldehyde.
What is the SMILES notation for 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-phenyl-2-[4-(trifluoromethyl)phenyl]-3H-1,3-oxazole-4-carbaldehyde?
The canonical SMILES for 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-phenyl-2-[4-(trifluoromethyl)phenyl]-3H-1,3-oxazole-4-carbaldehyde is CN(C)CCN1CCN(C2(c3ccc(C(F)(F)F)cc3)NC(C=O)=C(c3ccccc3)O2)CC1.
What is the InChIKey of 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-phenyl-2-[4-(trifluoromethyl)phenyl]-3H-1,3-oxazole-4-carbaldehyde?
The InChIKey is NJHJOIBAXJWOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O2/c1-30(2)12-13-31-14-16-32(17-15-31)25(21-10-8-20(9-11-21)24(26,27)28)29-22(18-33)23(34-25)19-6-4-3-5-7-19/h3-11,18,29H,12-17H2,1-2H3.
What are the key properties of 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-phenyl-2-[4-(trifluoromethyl)phenyl]-3H-1,3-oxazole-4-carbaldehyde?
2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-phenyl-2-[4-(trifluoromethyl)phenyl]-3H-1,3-oxazole-4-carbaldehyde has a molecular weight of 474.53 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-phenyl-2-[4-(trifluoromethyl)phenyl]-3H-1,3-oxazole-4-carbaldehyde is sourced from PubChem (CID 175828463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).