1-[(2,4-difluorophenyl)methyl]-7-fluoro-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one;1-[(2,4-difluorophenyl)methyl]-7-methoxy-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one

C43H25F11N6O5 — CID 158929016

IUPAC1-[(2,4-difluorophenyl)methyl]-7-fluoro-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one;1-[(2,4-difluorophenyl)methyl]-7-methoxy-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
SMILESCOc1cc2c(cc1Oc1ncccc1C(F)(F)F)c(=O)ncn2Cc1ccc(F)cc1F.O=c1ncn(Cc2ccc(F)cc2F)c2cc(F)c(Oc3ncccc3C(F)(F)F)cc12
InChIInChI=1S/C22H14F5N3O3.C21H11F6N3O2/c1-32-18-9-17-14(8-19(18)33-21-15(22(25,26)27)3-2-6-28-21)20(31)29-11-30(17)10-12-4-5-13(23)7-16(12)24;22-12-4-3-11(15(23)6-12)9-30-10-29-19(31)13-7-18(16(24)8-17(13)30)32-20-14(21(25,26)27)2-1-5-28-20/h2-9,11H,10H2,1H3;1-8,10H,9H2
InChIKeyJIUQTYFGNIRXCG-UHFFFAOYSA-N
MW914.69 g/mol
LogP10.01
Rot. Bonds9

About 1-[(2,4-difluorophenyl)methyl]-7-fluoro-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one;1-[(2,4-difluorophenyl)methyl]-7-methoxy-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one

1-[(2,4-difluorophenyl)methyl]-7-fluoro-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one;1-[(2,4-difluorophenyl)methyl]-7-methoxy-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one (PubChem CID 158929016) has the molecular formula C43H25F11N6O5 and a molecular weight of 914.69 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-7-fluoro-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one;1-[(2,4-difluorophenyl)methyl]-7-methoxy-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-7-fluoro-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one;1-[(2,4-difluorophenyl)methyl]-7-methoxy-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
PubChem CID158929016
Molecular FormulaC43H25F11N6O5
Molecular Weight914.69 g/mol
Exact Mass914.17
IUPAC Name1-[(2,4-difluorophenyl)methyl]-7-fluoro-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one;1-[(2,4-difluorophenyl)methyl]-7-methoxy-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
SMILESCOc1cc2c(cc1Oc1ncccc1C(F)(F)F)c(=O)ncn2Cc1ccc(F)cc1F.O=c1ncn(Cc2ccc(F)cc2F)c2cc(F)c(Oc3ncccc3C(F)(F)F)cc12
InChIInChI=1S/C22H14F5N3O3.C21H11F6N3O2/c1-32-18-9-17-14(8-19(18)33-21-15(22(25,26)27)3-2-6-28-21)20(31)29-11-30(17)10-12-4-5-13(23)7-16(12)24;22-12-4-3-11(15(23)6-12)9-30-10-29-19(31)13-7-18(16(24)8-17(13)30)32-20-14(21(25,26)27)2-1-5-28-20/h2-9,11H,10H2,1H3;1-8,10H,9H2
InChIKeyJIUQTYFGNIRXCG-UHFFFAOYSA-N
XLogP10.01
TPSA123.25 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500914.69
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 1-[(2,4-difluorophenyl)methyl]-7-fluoro-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one;1-[(2,4-difluorophenyl)methyl]-7-methoxy-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one with MolForge

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Related Compounds

7-(dimethylamino)-1-[(2-fluoro-4-methylphenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
CID 58439698
1-[(2-bromophenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
CID 58439463
6-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4-difluorophenyl)methyl]quinazolin-4-one
CID 58439316
1-[1-(2,4-difluorophenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
CID 58439662
6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
CID 71713341
1-[2-(4-methylphenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
CID 58439252
1-(cyclopentylmethyl)-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
CID 71712749
7-fluoro-1-(3-hydroxy-3-methylbutyl)-6-methoxyquinazolin-4-one
CID 154738314
2-(2,4-difluorophenyl)-1-(3-methoxy-2-pyridinyl)ethanone
CID 114053696
1-[(2,4-difluorophenyl)methyl]-3-[3-fluoro-2-(trifluoromethyl)phenyl]-8-methoxyquinolin-4-one
CID 172769612
2-(2-bromo-4-methoxyphenoxy)-3-(trifluoromethyl)pyridine
CID 104707642
2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenol
CID 60869902

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-7-fluoro-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one;1-[(2,4-difluorophenyl)methyl]-7-methoxy-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-7-fluoro-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one;1-[(2,4-difluorophenyl)methyl]-7-methoxy-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one (CID 158929016) is 1-[(2,4-difluorophenyl)methyl]-7-fluoro-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one;1-[(2,4-difluorophenyl)methyl]-7-methoxy-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-7-fluoro-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one;1-[(2,4-difluorophenyl)methyl]-7-methoxy-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-7-fluoro-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one;1-[(2,4-difluorophenyl)methyl]-7-methoxy-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one is COc1cc2c(cc1Oc1ncccc1C(F)(F)F)c(=O)ncn2Cc1ccc(F)cc1F.O=c1ncn(Cc2ccc(F)cc2F)c2cc(F)c(Oc3ncccc3C(F)(F)F)cc12.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-7-fluoro-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one;1-[(2,4-difluorophenyl)methyl]-7-methoxy-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
The InChIKey is JIUQTYFGNIRXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F5N3O3.C21H11F6N3O2/c1-32-18-9-17-14(8-19(18)33-21-15(22(25,26)27)3-2-6-28-21)20(31)29-11-30(17)10-12-4-5-13(23)7-16(12)24;22-12-4-3-11(15(23)6-12)9-30-10-29-19(31)13-7-18(16(24)8-17(13)30)32-20-14(21(25,26)27)2-1-5-28-20/h2-9,11H,10H2,1H3;1-8,10H,9H2.
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-7-fluoro-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one;1-[(2,4-difluorophenyl)methyl]-7-methoxy-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
1-[(2,4-difluorophenyl)methyl]-7-fluoro-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one;1-[(2,4-difluorophenyl)methyl]-7-methoxy-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one has a molecular weight of 914.69 g/mol, XLogP of 10.01, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-7-fluoro-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one;1-[(2,4-difluorophenyl)methyl]-7-methoxy-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one is sourced from PubChem (CID 158929016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).