2-[2-(trifluoromethyl)phenyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinazoline

C25H19F6N5 — CID 46086194

IUPAC2-[2-(trifluoromethyl)phenyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinazoline
SMILESFC(F)(F)c1ccc(N2CCN(c3nc(-c4ccccc4C(F)(F)F)nc4ccccc34)CC2)nc1
InChIInChI=1S/C25H19F6N5/c26-24(27,28)16-9-10-21(32-15-16)35-11-13-36(14-12-35)23-18-6-2-4-8-20(18)33-22(34-23)17-5-1-3-7-19(17)25(29,30)31/h1-10,15H,11-14H2
InChIKeyQTXHBXXRXQVFLI-UHFFFAOYSA-N
MW503.45 g/mol
LogP6.06
Rot. Bonds3

About 2-[2-(trifluoromethyl)phenyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinazoline

2-[2-(trifluoromethyl)phenyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinazoline (PubChem CID 46086194) has the molecular formula C25H19F6N5 and a molecular weight of 503.45 g/mol. Its IUPAC name is 2-[2-(trifluoromethyl)phenyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinazoline.

Molecular Properties

Compound Name2-[2-(trifluoromethyl)phenyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinazoline
PubChem CID46086194
Molecular FormulaC25H19F6N5
Molecular Weight503.45 g/mol
Exact Mass503.15
IUPAC Name2-[2-(trifluoromethyl)phenyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinazoline
SMILESFC(F)(F)c1ccc(N2CCN(c3nc(-c4ccccc4C(F)(F)F)nc4ccccc34)CC2)nc1
InChIInChI=1S/C25H19F6N5/c26-24(27,28)16-9-10-21(32-15-16)35-11-13-36(14-12-35)23-18-6-2-4-8-20(18)33-22(34-23)17-5-1-3-7-19(17)25(29,30)31/h1-10,15H,11-14H2
InChIKeyQTXHBXXRXQVFLI-UHFFFAOYSA-N
XLogP6.06
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.45
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-(trifluoromethyl)phenyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinazoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethyl)phenyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinazoline?
The IUPAC name of 2-[2-(trifluoromethyl)phenyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinazoline (CID 46086194) is 2-[2-(trifluoromethyl)phenyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinazoline.
What is the SMILES notation for 2-[2-(trifluoromethyl)phenyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinazoline?
The canonical SMILES for 2-[2-(trifluoromethyl)phenyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinazoline is FC(F)(F)c1ccc(N2CCN(c3nc(-c4ccccc4C(F)(F)F)nc4ccccc34)CC2)nc1.
What is the InChIKey of 2-[2-(trifluoromethyl)phenyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinazoline?
The InChIKey is QTXHBXXRXQVFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F6N5/c26-24(27,28)16-9-10-21(32-15-16)35-11-13-36(14-12-35)23-18-6-2-4-8-20(18)33-22(34-23)17-5-1-3-7-19(17)25(29,30)31/h1-10,15H,11-14H2.
What are the key properties of 2-[2-(trifluoromethyl)phenyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinazoline?
2-[2-(trifluoromethyl)phenyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinazoline has a molecular weight of 503.45 g/mol, XLogP of 6.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethyl)phenyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinazoline is sourced from PubChem (CID 46086194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).