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

C22H14F6N4O — CID 10050089

IUPAC[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methanol
SMILESOCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C22H14F6N4O/c23-21(24,25)13-4-6-14(7-5-13)30-20-15-8-3-12(10-17(15)31-18(11-33)32-20)19-16(22(26,27)28)2-1-9-29-19/h1-10,33H,11H2,(H,30,31,32)
InChIKeyGFCUTNCDZAGBBE-UHFFFAOYSA-N
MW464.37 g/mol
LogP5.97
Rot. Bonds4

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

[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methanol (PubChem CID 10050089) has the molecular formula C22H14F6N4O and a molecular weight of 464.37 g/mol. Its IUPAC name is [4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methanol.

Molecular Properties

Compound Name[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methanol
PubChem CID10050089
Molecular FormulaC22H14F6N4O
Molecular Weight464.37 g/mol
Exact Mass464.11
IUPAC Name[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methanol
SMILESOCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C22H14F6N4O/c23-21(24,25)13-4-6-14(7-5-13)30-20-15-8-3-12(10-17(15)31-18(11-33)32-20)19-16(22(26,27)28)2-1-9-29-19/h1-10,33H,11H2,(H,30,31,32)
InChIKeyGFCUTNCDZAGBBE-UHFFFAOYSA-N
XLogP5.97
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.37
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methanol?
The IUPAC name of [4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methanol (CID 10050089) is [4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methanol.
What is the SMILES notation for [4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methanol?
The canonical SMILES for [4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methanol is OCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1.
What is the InChIKey of [4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methanol?
The InChIKey is GFCUTNCDZAGBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F6N4O/c23-21(24,25)13-4-6-14(7-5-13)30-20-15-8-3-12(10-17(15)31-18(11-33)32-20)19-16(22(26,27)28)2-1-9-29-19/h1-10,33H,11H2,(H,30,31,32).
What are the key properties of [4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methanol?
[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methanol has a molecular weight of 464.37 g/mol, XLogP of 5.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methanol is sourced from PubChem (CID 10050089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).