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

C31H27F4N5O3 — CID 162668870

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

4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-6-fluoro-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide (PubChem CID 162668870) has the molecular formula C31H27F4N5O3 and a molecular weight of 593.58 g/mol. Its IUPAC name is 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-6-fluoro-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]-6-fluoro-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
• PubChem CID: 162668870
• Molecular Formula: C31H27F4N5O3
• Molecular Weight: 593.58 g/mol
• Exact Mass: 593.21
• IUPAC Name: 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-6-fluoro-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
• SMILES: Cc1c(F)ccc2c1c(=O)n(CC1CCC(C(=O)Nc3ccncc3)CC1)c(=O)n2Cc1cccc(C(F)(F)F)c1C#N
• InChI: InChI=1S/C31H27F4N5O3/c1-18-25(32)9-10-26-27(18)29(42)40(16-19-5-7-20(8-6-19)28(41)38-22-11-13-37-14-12-22)30(43)39(26)17-21-3-2-4-24(23(21)15-36)31(33,34)35/h2-4,9-14,19-20H,5-8,16-17H2,1H3,(H,37,38,41)
• InChIKey: AXUQAIVLNXVOPO-UHFFFAOYSA-N
• XLogP: 5.39
• 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	593.58
LogP ≤ 5	5.39
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]-6-fluoro-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]-6-fluoro-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide (CID 162668870) is 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-6-fluoro-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]-6-fluoro-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]-6-fluoro-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide is Cc1c(F)ccc2c1c(=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]-6-fluoro-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide?

The InChIKey is AXUQAIVLNXVOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F4N5O3/c1-18-25(32)9-10-26-27(18)29(42)40(16-19-5-7-20(8-6-19)28(41)38-22-11-13-37-14-12-22)30(43)39(26)17-21-3-2-4-24(23(21)15-36)31(33,34)35/h2-4,9-14,19-20H,5-8,16-17H2,1H3,(H,37,38,41).

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

4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-6-fluoro-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide has a molecular weight of 593.58 g/mol, XLogP of 5.39, 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]-6-fluoro-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 162668870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).