4-[2-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]ethyl]piperazine-1-carbaldehyde

C28H24F6N6O — CID 22030448

IUPAC4-[2-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]ethyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(CCc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1
InChIInChI=1S/C28H24F6N6O/c29-27(30,31)19-4-6-20(7-5-19)36-26-21-8-3-18(25-22(28(32,33)34)2-1-10-35-25)16-23(21)37-24(38-26)9-11-39-12-14-40(17-41)15-13-39/h1-8,10,16-17H,9,11-15H2,(H,36,37,38)
InChIKeyXKNZRMHCRXOOJZ-UHFFFAOYSA-N
MW574.53 g/mol
LogP5.79
Rot. Bonds7

About 4-[2-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]ethyl]piperazine-1-carbaldehyde

4-[2-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]ethyl]piperazine-1-carbaldehyde (PubChem CID 22030448) has the molecular formula C28H24F6N6O and a molecular weight of 574.53 g/mol. Its IUPAC name is 4-[2-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]ethyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]ethyl]piperazine-1-carbaldehyde
PubChem CID22030448
Molecular FormulaC28H24F6N6O
Molecular Weight574.53 g/mol
Exact Mass574.19
IUPAC Name4-[2-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]ethyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(CCc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1
InChIInChI=1S/C28H24F6N6O/c29-27(30,31)19-4-6-20(7-5-19)36-26-21-8-3-18(25-22(28(32,33)34)2-1-10-35-25)16-23(21)37-24(38-26)9-11-39-12-14-40(17-41)15-13-39/h1-8,10,16-17H,9,11-15H2,(H,36,37,38)
InChIKeyXKNZRMHCRXOOJZ-UHFFFAOYSA-N
XLogP5.79
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.53
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]ethyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]ethyl]piperazine-1-carbaldehyde (CID 22030448) is 4-[2-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]ethyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]ethyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]ethyl]piperazine-1-carbaldehyde is O=CN1CCN(CCc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1.
What is the InChIKey of 4-[2-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]ethyl]piperazine-1-carbaldehyde?
The InChIKey is XKNZRMHCRXOOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F6N6O/c29-27(30,31)19-4-6-20(7-5-19)36-26-21-8-3-18(25-22(28(32,33)34)2-1-10-35-25)16-23(21)37-24(38-26)9-11-39-12-14-40(17-41)15-13-39/h1-8,10,16-17H,9,11-15H2,(H,36,37,38).
What are the key properties of 4-[2-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]ethyl]piperazine-1-carbaldehyde?
4-[2-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]ethyl]piperazine-1-carbaldehyde has a molecular weight of 574.53 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]ethyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 22030448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).