4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-(6-methyl-3-pyridinyl)cyclohexane-1-carboxamide

C32H30F3N5O3 — CID 162660061

About 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-(6-methyl-3-pyridinyl)cyclohexane-1-carboxamide

4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-(6-methyl-3-pyridinyl)cyclohexane-1-carboxamide (PubChem CID 162660061) has the molecular formula C32H30F3N5O3 and a molecular weight of 589.62 g/mol. Its IUPAC name is 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-(6-methyl-3-pyridinyl)cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-(6-methyl-3-pyridinyl)cyclohexane-1-carboxamide
• PubChem CID: 162660061
• Molecular Formula: C32H30F3N5O3
• Molecular Weight: 589.62 g/mol
• Exact Mass: 589.23
• IUPAC Name: 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-(6-methyl-3-pyridinyl)cyclohexane-1-carboxamide
• SMILES: Cc1ccc(NC(=O)C2CCC(Cn3c(=O)c4c(C)cccc4n(Cc4cccc(C(F)(F)F)c4C#N)c3=O)CC2)cn1
• InChI: InChI=1S/C32H30F3N5O3/c1-19-5-3-8-27-28(19)30(42)40(31(43)39(27)18-23-6-4-7-26(25(23)15-36)32(33,34)35)17-21-10-12-22(13-11-21)29(41)38-24-14-9-20(2)37-16-24/h3-9,14,16,21-22H,10-13,17-18H2,1-2H3,(H,38,41)
• InChIKey: HOSHPNDTAUJRNF-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 109.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.62
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-(6-methyl-3-pyridinyl)cyclohexane-1-carboxamide?

The IUPAC name of 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-(6-methyl-3-pyridinyl)cyclohexane-1-carboxamide (CID 162660061) is 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-(6-methyl-3-pyridinyl)cyclohexane-1-carboxamide.

What is the SMILES notation for 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-(6-methyl-3-pyridinyl)cyclohexane-1-carboxamide?

The canonical SMILES for 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-(6-methyl-3-pyridinyl)cyclohexane-1-carboxamide is Cc1ccc(NC(=O)C2CCC(Cn3c(=O)c4c(C)cccc4n(Cc4cccc(C(F)(F)F)c4C#N)c3=O)CC2)cn1.

What is the InChIKey of 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-(6-methyl-3-pyridinyl)cyclohexane-1-carboxamide?

The InChIKey is HOSHPNDTAUJRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N5O3/c1-19-5-3-8-27-28(19)30(42)40(31(43)39(27)18-23-6-4-7-26(25(23)15-36)32(33,34)35)17-21-10-12-22(13-11-21)29(41)38-24-14-9-20(2)37-16-24/h3-9,14,16,21-22H,10-13,17-18H2,1-2H3,(H,38,41).

What are the key properties of 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-(6-methyl-3-pyridinyl)cyclohexane-1-carboxamide?

4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-(6-methyl-3-pyridinyl)cyclohexane-1-carboxamide has a molecular weight of 589.62 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-(6-methyl-3-pyridinyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 162660061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).