6-[[5-(quinolin-5-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one

C31H18F6N4O2 — CID 58439440

IUPAC6-[[5-(quinolin-5-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
SMILESO=c1ncn(Cc2c(F)cc(F)cc2F)c2ccc(Oc3ncc(Cc4cccc5ncccc45)cc3C(F)(F)F)cc12
InChIInChI=1S/C31H18F6N4O2/c32-19-11-25(33)23(26(34)12-19)15-41-16-40-29(42)22-13-20(6-7-28(22)41)43-30-24(31(35,36)37)10-17(14-39-30)9-18-3-1-5-27-21(18)4-2-8-38-27/h1-8,10-14,16H,9,15H2
InChIKeyVRVXBUPAIWFEBI-UHFFFAOYSA-N
MW592.50 g/mol
LogP7.21
Rot. Bonds6

About 6-[[5-(quinolin-5-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one

6-[[5-(quinolin-5-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one (PubChem CID 58439440) has the molecular formula C31H18F6N4O2 and a molecular weight of 592.50 g/mol. Its IUPAC name is 6-[[5-(quinolin-5-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-[[5-(quinolin-5-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
PubChem CID58439440
Molecular FormulaC31H18F6N4O2
Molecular Weight592.50 g/mol
Exact Mass592.13
IUPAC Name6-[[5-(quinolin-5-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
SMILESO=c1ncn(Cc2c(F)cc(F)cc2F)c2ccc(Oc3ncc(Cc4cccc5ncccc45)cc3C(F)(F)F)cc12
InChIInChI=1S/C31H18F6N4O2/c32-19-11-25(33)23(26(34)12-19)15-41-16-40-29(42)22-13-20(6-7-28(22)41)43-30-24(31(35,36)37)10-17(14-39-30)9-18-3-1-5-27-21(18)4-2-8-38-27/h1-8,10-14,16H,9,15H2
InChIKeyVRVXBUPAIWFEBI-UHFFFAOYSA-N
XLogP7.21
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.50
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-(quinolin-5-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one?
The IUPAC name of 6-[[5-(quinolin-5-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one (CID 58439440) is 6-[[5-(quinolin-5-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one.
What is the SMILES notation for 6-[[5-(quinolin-5-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one?
The canonical SMILES for 6-[[5-(quinolin-5-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one is O=c1ncn(Cc2c(F)cc(F)cc2F)c2ccc(Oc3ncc(Cc4cccc5ncccc45)cc3C(F)(F)F)cc12.
What is the InChIKey of 6-[[5-(quinolin-5-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one?
The InChIKey is VRVXBUPAIWFEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18F6N4O2/c32-19-11-25(33)23(26(34)12-19)15-41-16-40-29(42)22-13-20(6-7-28(22)41)43-30-24(31(35,36)37)10-17(14-39-30)9-18-3-1-5-27-21(18)4-2-8-38-27/h1-8,10-14,16H,9,15H2.
What are the key properties of 6-[[5-(quinolin-5-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one?
6-[[5-(quinolin-5-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one has a molecular weight of 592.50 g/mol, XLogP of 7.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(quinolin-5-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one is sourced from PubChem (CID 58439440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).