6-[3-(6-propyl-3-pyridinyl)-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one

C31H23F6N3O2 — CID 58439581

IUPAC6-[3-(6-propyl-3-pyridinyl)-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one
SMILESCCCc1ccc(-c2cccc(Oc3ccc4c(c3)c(=O)ncn4[C@H](C)c3c(F)cc(F)cc3F)c2C(F)(F)F)cn1
InChIInChI=1S/C31H23F6N3O2/c1-3-5-20-9-8-18(15-38-20)22-6-4-7-27(29(22)31(35,36)37)42-21-10-11-26-23(14-21)30(41)39-16-40(26)17(2)28-24(33)12-19(32)13-25(28)34/h4,6-17H,3,5H2,1-2H3/t17-/m1/s1
InChIKeyWIZADTDWFHVYBI-QGZVFWFLSA-N
MW583.53 g/mol
LogP8.25
Rot. Bonds7

About 6-[3-(6-propyl-3-pyridinyl)-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one

6-[3-(6-propyl-3-pyridinyl)-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one (PubChem CID 58439581) has the molecular formula C31H23F6N3O2 and a molecular weight of 583.53 g/mol. Its IUPAC name is 6-[3-(6-propyl-3-pyridinyl)-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one.

Molecular Properties

Compound Name6-[3-(6-propyl-3-pyridinyl)-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one
PubChem CID58439581
Molecular FormulaC31H23F6N3O2
Molecular Weight583.53 g/mol
Exact Mass583.17
IUPAC Name6-[3-(6-propyl-3-pyridinyl)-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one
SMILESCCCc1ccc(-c2cccc(Oc3ccc4c(c3)c(=O)ncn4[C@H](C)c3c(F)cc(F)cc3F)c2C(F)(F)F)cn1
InChIInChI=1S/C31H23F6N3O2/c1-3-5-20-9-8-18(15-38-20)22-6-4-7-27(29(22)31(35,36)37)42-21-10-11-26-23(14-21)30(41)39-16-40(26)17(2)28-24(33)12-19(32)13-25(28)34/h4,6-17H,3,5H2,1-2H3/t17-/m1/s1
InChIKeyWIZADTDWFHVYBI-QGZVFWFLSA-N
XLogP8.25
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.53
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[3-(6-propyl-3-pyridinyl)-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[3-(6-propyl-3-pyridinyl)-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one?
The IUPAC name of 6-[3-(6-propyl-3-pyridinyl)-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one (CID 58439581) is 6-[3-(6-propyl-3-pyridinyl)-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one.
What is the SMILES notation for 6-[3-(6-propyl-3-pyridinyl)-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one?
The canonical SMILES for 6-[3-(6-propyl-3-pyridinyl)-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one is CCCc1ccc(-c2cccc(Oc3ccc4c(c3)c(=O)ncn4[C@H](C)c3c(F)cc(F)cc3F)c2C(F)(F)F)cn1.
What is the InChIKey of 6-[3-(6-propyl-3-pyridinyl)-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one?
The InChIKey is WIZADTDWFHVYBI-QGZVFWFLSA-N. The full InChI is InChI=1S/C31H23F6N3O2/c1-3-5-20-9-8-18(15-38-20)22-6-4-7-27(29(22)31(35,36)37)42-21-10-11-26-23(14-21)30(41)39-16-40(26)17(2)28-24(33)12-19(32)13-25(28)34/h4,6-17H,3,5H2,1-2H3/t17-/m1/s1.
What are the key properties of 6-[3-(6-propyl-3-pyridinyl)-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one?
6-[3-(6-propyl-3-pyridinyl)-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one has a molecular weight of 583.53 g/mol, XLogP of 8.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(6-propyl-3-pyridinyl)-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one is sourced from PubChem (CID 58439581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).