N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[1-(morpholin-4-ylmethyl)cyclohexyl]amino]-2-oxoacetyl]pyrrole-3-carboxamide

C28H37FN4O4 — CID 146449859

About N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[1-(morpholin-4-ylmethyl)cyclohexyl]amino]-2-oxoacetyl]pyrrole-3-carboxamide

N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[1-(morpholin-4-ylmethyl)cyclohexyl]amino]-2-oxoacetyl]pyrrole-3-carboxamide (PubChem CID 146449859) has the molecular formula C28H37FN4O4 and a molecular weight of 512.63 g/mol. Its IUPAC name is N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[1-(morpholin-4-ylmethyl)cyclohexyl]amino]-2-oxoacetyl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[1-(morpholin-4-ylmethyl)cyclohexyl]amino]-2-oxoacetyl]pyrrole-3-carboxamide
• PubChem CID: 146449859
• Molecular Formula: C28H37FN4O4
• Molecular Weight: 512.63 g/mol
• Exact Mass: 512.28
• IUPAC Name: N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[1-(morpholin-4-ylmethyl)cyclohexyl]amino]-2-oxoacetyl]pyrrole-3-carboxamide
• SMILES: Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(CN4CCOCC4)CCCCC3)n(C)c2C)ccc1F
• InChI: InChI=1S/C28H37FN4O4/c1-18-16-21(8-9-22(18)29)30-26(35)23-19(2)24(32(4)20(23)3)25(34)27(36)31-28(10-6-5-7-11-28)17-33-12-14-37-15-13-33/h8-9,16H,5-7,10-15,17H2,1-4H3,(H,30,35)(H,31,36)
• InChIKey: KFXQZFAEVJZESQ-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.63
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[1-(morpholin-4-ylmethyl)cyclohexyl]amino]-2-oxoacetyl]pyrrole-3-carboxamide?

The IUPAC name of N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[1-(morpholin-4-ylmethyl)cyclohexyl]amino]-2-oxoacetyl]pyrrole-3-carboxamide (CID 146449859) is N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[1-(morpholin-4-ylmethyl)cyclohexyl]amino]-2-oxoacetyl]pyrrole-3-carboxamide.

What is the SMILES notation for N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[1-(morpholin-4-ylmethyl)cyclohexyl]amino]-2-oxoacetyl]pyrrole-3-carboxamide?

The canonical SMILES for N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[1-(morpholin-4-ylmethyl)cyclohexyl]amino]-2-oxoacetyl]pyrrole-3-carboxamide is Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(CN4CCOCC4)CCCCC3)n(C)c2C)ccc1F.

What is the InChIKey of N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[1-(morpholin-4-ylmethyl)cyclohexyl]amino]-2-oxoacetyl]pyrrole-3-carboxamide?

The InChIKey is KFXQZFAEVJZESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN4O4/c1-18-16-21(8-9-22(18)29)30-26(35)23-19(2)24(32(4)20(23)3)25(34)27(36)31-28(10-6-5-7-11-28)17-33-12-14-37-15-13-33/h8-9,16H,5-7,10-15,17H2,1-4H3,(H,30,35)(H,31,36).

What are the key properties of N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[1-(morpholin-4-ylmethyl)cyclohexyl]amino]-2-oxoacetyl]pyrrole-3-carboxamide?

N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[1-(morpholin-4-ylmethyl)cyclohexyl]amino]-2-oxoacetyl]pyrrole-3-carboxamide has a molecular weight of 512.63 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[1-(morpholin-4-ylmethyl)cyclohexyl]amino]-2-oxoacetyl]pyrrole-3-carboxamide is sourced from PubChem (CID 146449859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).