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

C30H25F4N5O3 — CID 162675703

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

4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-fluoro-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide (PubChem CID 162675703) has the molecular formula C30H25F4N5O3 and a molecular weight of 579.55 g/mol. Its IUPAC name is 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-fluoro-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-fluoro-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
• PubChem CID: 162675703
• Molecular Formula: C30H25F4N5O3
• Molecular Weight: 579.55 g/mol
• Exact Mass: 579.19
• IUPAC Name: 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-fluoro-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
• SMILES: N#Cc1c(Cn2c(=O)n(CC3CCC(C(=O)Nc4ccncc4)CC3)c(=O)c3c(F)cccc32)cccc1C(F)(F)F
• InChI: InChI=1S/C30H25F4N5O3/c31-24-5-2-6-25-26(24)28(41)39(16-18-7-9-19(10-8-18)27(40)37-21-11-13-36-14-12-21)29(42)38(25)17-20-3-1-4-23(22(20)15-35)30(32,33)34/h1-6,11-14,18-19H,7-10,16-17H2,(H,36,37,40)
• InChIKey: RFNNKKMUXMUNHH-UHFFFAOYSA-N
• XLogP: 5.08
• 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	579.55
LogP ≤ 5	5.08
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-fluoro-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-fluoro-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide (CID 162675703) is 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-fluoro-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-fluoro-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-fluoro-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide is N#Cc1c(Cn2c(=O)n(CC3CCC(C(=O)Nc4ccncc4)CC3)c(=O)c3c(F)cccc32)cccc1C(F)(F)F.

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

The InChIKey is RFNNKKMUXMUNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F4N5O3/c31-24-5-2-6-25-26(24)28(41)39(16-18-7-9-19(10-8-18)27(40)37-21-11-13-36-14-12-21)29(42)38(25)17-20-3-1-4-23(22(20)15-35)30(32,33)34/h1-6,11-14,18-19H,7-10,16-17H2,(H,36,37,40).

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

4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-fluoro-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide has a molecular weight of 579.55 g/mol, XLogP of 5.08, 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-fluoro-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 162675703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).