3-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]propan-1-ol

C24H18F6N4O — CID 23537111

IUPAC3-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]propan-1-ol
SMILESOCCCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C24H18F6N4O/c25-23(26,27)15-6-8-16(9-7-15)32-22-17-10-5-14(13-19(17)33-20(34-22)4-2-12-35)21-18(24(28,29)30)3-1-11-31-21/h1,3,5-11,13,35H,2,4,12H2,(H,32,33,34)
InChIKeyQFWHKEBFAWECDE-UHFFFAOYSA-N
MW492.42 g/mol
LogP6.40
Rot. Bonds6

About 3-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]propan-1-ol

3-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]propan-1-ol (PubChem CID 23537111) has the molecular formula C24H18F6N4O and a molecular weight of 492.42 g/mol. Its IUPAC name is 3-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]propan-1-ol
PubChem CID23537111
Molecular FormulaC24H18F6N4O
Molecular Weight492.42 g/mol
Exact Mass492.14
IUPAC Name3-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]propan-1-ol
SMILESOCCCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C24H18F6N4O/c25-23(26,27)15-6-8-16(9-7-15)32-22-17-10-5-14(13-19(17)33-20(34-22)4-2-12-35)21-18(24(28,29)30)3-1-11-31-21/h1,3,5-11,13,35H,2,4,12H2,(H,32,33,34)
InChIKeyQFWHKEBFAWECDE-UHFFFAOYSA-N
XLogP6.40
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.42
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]propan-1-ol?
The IUPAC name of 3-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]propan-1-ol (CID 23537111) is 3-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]propan-1-ol.
What is the SMILES notation for 3-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]propan-1-ol?
The canonical SMILES for 3-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]propan-1-ol is OCCCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1.
What is the InChIKey of 3-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]propan-1-ol?
The InChIKey is QFWHKEBFAWECDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F6N4O/c25-23(26,27)15-6-8-16(9-7-15)32-22-17-10-5-14(13-19(17)33-20(34-22)4-2-12-35)21-18(24(28,29)30)3-1-11-31-21/h1,3,5-11,13,35H,2,4,12H2,(H,32,33,34).
What are the key properties of 3-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]propan-1-ol?
3-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]propan-1-ol has a molecular weight of 492.42 g/mol, XLogP of 6.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]propan-1-ol is sourced from PubChem (CID 23537111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).