4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide

C31H28F3N5O3 — CID 162658620

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

4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide (PubChem CID 162658620) has the molecular formula C31H28F3N5O3 and a molecular weight of 575.59 g/mol. Its IUPAC name is 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
• PubChem CID: 162658620
• Molecular Formula: C31H28F3N5O3
• Molecular Weight: 575.59 g/mol
• Exact Mass: 575.21
• IUPAC Name: 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
• SMILES: Cc1cccc2c1c(=O)n(CC1CCC(C(=O)Nc3ccncc3)CC1)c(=O)n2Cc1cccc(C(F)(F)F)c1C#N
• InChI: InChI=1S/C31H28F3N5O3/c1-19-4-2-7-26-27(19)29(41)39(17-20-8-10-21(11-9-20)28(40)37-23-12-14-36-15-13-23)30(42)38(26)18-22-5-3-6-25(24(22)16-35)31(32,33)34/h2-7,12-15,20-21H,8-11,17-18H2,1H3,(H,36,37,40)
• InChIKey: LDWBPQDBDYNXIG-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 109.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.59
LogP ≤ 5	5.25
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-pyridin-4-ylcyclohexane-1-carboxamide?

The IUPAC name of 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide (CID 162658620) is 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-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-pyridin-4-ylcyclohexane-1-carboxamide?

The canonical SMILES for 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide is Cc1cccc2c1c(=O)n(CC1CCC(C(=O)Nc3ccncc3)CC1)c(=O)n2Cc1cccc(C(F)(F)F)c1C#N.

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

The InChIKey is LDWBPQDBDYNXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N5O3/c1-19-4-2-7-26-27(19)29(41)39(17-20-8-10-21(11-9-20)28(40)37-23-12-14-36-15-13-23)30(42)38(26)18-22-5-3-6-25(24(22)16-35)31(32,33)34/h2-7,12-15,20-21H,8-11,17-18H2,1H3,(H,36,37,40).

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

4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide has a molecular weight of 575.59 g/mol, XLogP of 5.25, 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-pyridin-4-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 162658620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).