1-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonitrile

C29H22F3N5O — CID 23579228

IUPAC1-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonitrile
SMILESCc1ccc(-n2c(C(C)n3cc(C#N)nc3Cc3ccc(C(F)(F)F)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C29H22F3N5O/c1-18-7-13-23(14-8-18)37-27(35-25-6-4-3-5-24(25)28(37)38)19(2)36-17-22(16-33)34-26(36)15-20-9-11-21(12-10-20)29(30,31)32/h3-14,17,19H,15H2,1-2H3
InChIKeySHFZHACEPBIEOZ-UHFFFAOYSA-N
MW513.52 g/mol
LogP5.98
Rot. Bonds5

About 1-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonitrile

1-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonitrile (PubChem CID 23579228) has the molecular formula C29H22F3N5O and a molecular weight of 513.52 g/mol. Its IUPAC name is 1-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonitrile.

Molecular Properties

Compound Name1-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonitrile
PubChem CID23579228
Molecular FormulaC29H22F3N5O
Molecular Weight513.52 g/mol
Exact Mass513.18
IUPAC Name1-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonitrile
SMILESCc1ccc(-n2c(C(C)n3cc(C#N)nc3Cc3ccc(C(F)(F)F)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C29H22F3N5O/c1-18-7-13-23(14-8-18)37-27(35-25-6-4-3-5-24(25)28(37)38)19(2)36-17-22(16-33)34-26(36)15-20-9-11-21(12-10-20)29(30,31)32/h3-14,17,19H,15H2,1-2H3
InChIKeySHFZHACEPBIEOZ-UHFFFAOYSA-N
XLogP5.98
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.52
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonitrile?
The IUPAC name of 1-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonitrile (CID 23579228) is 1-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonitrile.
What is the SMILES notation for 1-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonitrile?
The canonical SMILES for 1-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonitrile is Cc1ccc(-n2c(C(C)n3cc(C#N)nc3Cc3ccc(C(F)(F)F)cc3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 1-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonitrile?
The InChIKey is SHFZHACEPBIEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3N5O/c1-18-7-13-23(14-8-18)37-27(35-25-6-4-3-5-24(25)28(37)38)19(2)36-17-22(16-33)34-26(36)15-20-9-11-21(12-10-20)29(30,31)32/h3-14,17,19H,15H2,1-2H3.
What are the key properties of 1-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonitrile?
1-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonitrile has a molecular weight of 513.52 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonitrile is sourced from PubChem (CID 23579228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).