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

C31H26F3N5O — CID 23579258

IUPAC3-[1-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propanenitrile
SMILESCc1ccc(-n2c(C(C)n3cc(CCC#N)nc3Cc3ccc(C(F)(F)F)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C31H26F3N5O/c1-20-9-15-25(16-10-20)39-29(37-27-8-4-3-7-26(27)30(39)40)21(2)38-19-24(6-5-17-35)36-28(38)18-22-11-13-23(14-12-22)31(32,33)34/h3-4,7-16,19,21H,5-6,18H2,1-2H3
InChIKeyQXYYOICXGCEGMN-UHFFFAOYSA-N
MW541.58 g/mol
LogP6.57
Rot. Bonds7

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

3-[1-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propanenitrile (PubChem CID 23579258) has the molecular formula C31H26F3N5O and a molecular weight of 541.58 g/mol. Its IUPAC name is 3-[1-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propanenitrile.

Molecular Properties

Compound Name3-[1-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propanenitrile
PubChem CID23579258
Molecular FormulaC31H26F3N5O
Molecular Weight541.58 g/mol
Exact Mass541.21
IUPAC Name3-[1-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propanenitrile
SMILESCc1ccc(-n2c(C(C)n3cc(CCC#N)nc3Cc3ccc(C(F)(F)F)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C31H26F3N5O/c1-20-9-15-25(16-10-20)39-29(37-27-8-4-3-7-26(27)30(39)40)21(2)38-19-24(6-5-17-35)36-28(38)18-22-11-13-23(14-12-22)31(32,33)34/h3-4,7-16,19,21H,5-6,18H2,1-2H3
InChIKeyQXYYOICXGCEGMN-UHFFFAOYSA-N
XLogP6.57
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.58
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propanenitrile?
The IUPAC name of 3-[1-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propanenitrile (CID 23579258) is 3-[1-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propanenitrile.
What is the SMILES notation for 3-[1-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propanenitrile?
The canonical SMILES for 3-[1-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propanenitrile is Cc1ccc(-n2c(C(C)n3cc(CCC#N)nc3Cc3ccc(C(F)(F)F)cc3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 3-[1-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propanenitrile?
The InChIKey is QXYYOICXGCEGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3N5O/c1-20-9-15-25(16-10-20)39-29(37-27-8-4-3-7-26(27)30(39)40)21(2)38-19-24(6-5-17-35)36-28(38)18-22-11-13-23(14-12-22)31(32,33)34/h3-4,7-16,19,21H,5-6,18H2,1-2H3.
What are the key properties of 3-[1-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propanenitrile?
3-[1-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propanenitrile has a molecular weight of 541.58 g/mol, XLogP of 6.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propanenitrile is sourced from PubChem (CID 23579258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).