2-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]ethanol

C23H16F6N4O — CID 22030498

IUPAC2-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]ethanol
SMILESOCCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C23H16F6N4O/c24-22(25,26)14-4-6-15(7-5-14)31-21-16-8-3-13(12-18(16)32-19(33-21)9-11-34)20-17(23(27,28)29)2-1-10-30-20/h1-8,10,12,34H,9,11H2,(H,31,32,33)
InChIKeyVMBAACIMDCBWFW-UHFFFAOYSA-N
MW478.40 g/mol
LogP6.01
Rot. Bonds5

About 2-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]ethanol

2-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]ethanol (PubChem CID 22030498) has the molecular formula C23H16F6N4O and a molecular weight of 478.40 g/mol. Its IUPAC name is 2-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]ethanol.

Molecular Properties

Compound Name2-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]ethanol
PubChem CID22030498
Molecular FormulaC23H16F6N4O
Molecular Weight478.40 g/mol
Exact Mass478.12
IUPAC Name2-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]ethanol
SMILESOCCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C23H16F6N4O/c24-22(25,26)14-4-6-15(7-5-14)31-21-16-8-3-13(12-18(16)32-19(33-21)9-11-34)20-17(23(27,28)29)2-1-10-30-20/h1-8,10,12,34H,9,11H2,(H,31,32,33)
InChIKeyVMBAACIMDCBWFW-UHFFFAOYSA-N
XLogP6.01
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.40
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]ethanol?
The IUPAC name of 2-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]ethanol (CID 22030498) is 2-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]ethanol.
What is the SMILES notation for 2-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]ethanol?
The canonical SMILES for 2-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]ethanol is OCCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1.
What is the InChIKey of 2-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]ethanol?
The InChIKey is VMBAACIMDCBWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F6N4O/c24-22(25,26)14-4-6-15(7-5-14)31-21-16-8-3-13(12-18(16)32-19(33-21)9-11-34)20-17(23(27,28)29)2-1-10-30-20/h1-8,10,12,34H,9,11H2,(H,31,32,33).
What are the key properties of 2-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]ethanol?
2-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]ethanol has a molecular weight of 478.40 g/mol, XLogP of 6.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]ethanol is sourced from PubChem (CID 22030498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).