3-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxy-N-pyridin-3-yl-2-(trifluoromethyl)benzamide

C28H16F6N4O3 — CID 71581439

IUPAC3-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxy-N-pyridin-3-yl-2-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccnc1)c1cccc(Oc2ccc3c(c2)c(=O)ncn3Cc2c(F)cc(F)cc2F)c1C(F)(F)F
InChIInChI=1S/C28H16F6N4O3/c29-15-9-21(30)20(22(31)10-15)13-38-14-36-26(39)19-11-17(6-7-23(19)38)41-24-5-1-4-18(25(24)28(32,33)34)27(40)37-16-3-2-8-35-12-16/h1-12,14H,13H2,(H,37,40)
InChIKeyCIHFVIXMEBGFHF-UHFFFAOYSA-N
MW570.45 g/mol
LogP6.32
Rot. Bonds6

About 3-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxy-N-pyridin-3-yl-2-(trifluoromethyl)benzamide

3-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxy-N-pyridin-3-yl-2-(trifluoromethyl)benzamide (PubChem CID 71581439) has the molecular formula C28H16F6N4O3 and a molecular weight of 570.45 g/mol. Its IUPAC name is 3-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxy-N-pyridin-3-yl-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxy-N-pyridin-3-yl-2-(trifluoromethyl)benzamide
PubChem CID71581439
Molecular FormulaC28H16F6N4O3
Molecular Weight570.45 g/mol
Exact Mass570.11
IUPAC Name3-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxy-N-pyridin-3-yl-2-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccnc1)c1cccc(Oc2ccc3c(c2)c(=O)ncn3Cc2c(F)cc(F)cc2F)c1C(F)(F)F
InChIInChI=1S/C28H16F6N4O3/c29-15-9-21(30)20(22(31)10-15)13-38-14-36-26(39)19-11-17(6-7-23(19)38)41-24-5-1-4-18(25(24)28(32,33)34)27(40)37-16-3-2-8-35-12-16/h1-12,14H,13H2,(H,37,40)
InChIKeyCIHFVIXMEBGFHF-UHFFFAOYSA-N
XLogP6.32
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.45
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,4-Difluorobenzyl)-6-{[3-(Trifluoromethyl)pyridin-2-Yl]oxy}quinazolin-4(1h)-One
CID 71563398
6-[3-(Pyridin-2-Yl)-2-(Trifluoromethyl)phenoxy]-1-(2,4,6-Trifluorobenzyl)quinazolin-4(1h)-One
CID 71581440
(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl)ethyl)-2-(4-fluoro-3-(trifluoromethyl)phenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 44455870
6-[3-(1H-indol-5-yl)-2-(trifluoromethyl)phenoxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
CID 76310800
6-[3-(6-Methyl-3-pyridyl)-2-(trifluoromethyl)phenoxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
CID 76314427
6-[3-(6-Amino-3-pyridyl)-2-(trifluoromethyl)phenoxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
CID 76325335
(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl)ethyl)-N-(pyridin-3-ylmethyl)-2-(4-(trifluoromethyl)phenyl)acetamide
CID 9938326
2-Methoxy-11-oxo-11H-pyrido[2,1-b]quinazoline-8-carboxylic acid (4-pyridin-3-yl-butyl)-amide
CID 13557473
2-Isopropoxy-11-oxo-11H-pyrido[2,1-b]quinazoline-8-carboxylic acid (4-pyridin-3-yl-butyl)-amide
CID 13557474
(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydropyrido[3,4-d]pyrimidin-2-yl)ethyl)-2-(4-fluoro-3-(trifluoromethyl)phenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 46883300
1-[(2,4-Difluorophenyl)methyl]-7-fluoro-6-[[3-(trifluoromethyl)-2-pyridyl]oxy]quinazolin-4-one
CID 51033687
1-(p-Tolylmethyl)-6-[[3-(trifluoromethyl)-2-pyridyl]oxy]quinazolin-4-one
CID 51033690

Frequently Asked Questions

What is the IUPAC name of 3-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxy-N-pyridin-3-yl-2-(trifluoromethyl)benzamide?
The IUPAC name of 3-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxy-N-pyridin-3-yl-2-(trifluoromethyl)benzamide (CID 71581439) is 3-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxy-N-pyridin-3-yl-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxy-N-pyridin-3-yl-2-(trifluoromethyl)benzamide?
The canonical SMILES for 3-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxy-N-pyridin-3-yl-2-(trifluoromethyl)benzamide is O=C(Nc1cccnc1)c1cccc(Oc2ccc3c(c2)c(=O)ncn3Cc2c(F)cc(F)cc2F)c1C(F)(F)F.
What is the InChIKey of 3-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxy-N-pyridin-3-yl-2-(trifluoromethyl)benzamide?
The InChIKey is CIHFVIXMEBGFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16F6N4O3/c29-15-9-21(30)20(22(31)10-15)13-38-14-36-26(39)19-11-17(6-7-23(19)38)41-24-5-1-4-18(25(24)28(32,33)34)27(40)37-16-3-2-8-35-12-16/h1-12,14H,13H2,(H,37,40).
What are the key properties of 3-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxy-N-pyridin-3-yl-2-(trifluoromethyl)benzamide?
3-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxy-N-pyridin-3-yl-2-(trifluoromethyl)benzamide has a molecular weight of 570.45 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxy-N-pyridin-3-yl-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 71581439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).