2-[3-[[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]propan-2-ylcarbamic acid

C29H31F3N4O5 — CID 90456253

About 2-[3-[[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]propan-2-ylcarbamic acid

2-[3-[[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]propan-2-ylcarbamic acid (PubChem CID 90456253) has the molecular formula C29H31F3N4O5 and a molecular weight of 572.58 g/mol. Its IUPAC name is 2-[3-[[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]propan-2-ylcarbamic acid.

Molecular Properties

• Compound Name: 2-[3-[[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]propan-2-ylcarbamic acid
• PubChem CID: 90456253
• Molecular Formula: C29H31F3N4O5
• Molecular Weight: 572.58 g/mol
• Exact Mass: 572.22
• IUPAC Name: 2-[3-[[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]propan-2-ylcarbamic acid
• SMILES: Cc1ccc(NC(=O)c2cc(C(F)(F)F)cc(C(C)(C)NC(=O)O)c2)cc1-c1cc(N2CCOCC2)c(=O)n(C)c1
• InChI: InChI=1S/C29H31F3N4O5/c1-17-5-6-22(15-23(17)19-13-24(26(38)35(4)16-19)36-7-9-41-10-8-36)33-25(37)18-11-20(28(2,3)34-27(39)40)14-21(12-18)29(30,31)32/h5-6,11-16,34H,7-10H2,1-4H3,(H,33,37)(H,39,40)
• InChIKey: DXOPVNYZGBRJIM-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 112.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.58
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]propan-2-ylcarbamic acid?

The IUPAC name of 2-[3-[[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]propan-2-ylcarbamic acid (CID 90456253) is 2-[3-[[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]propan-2-ylcarbamic acid.

What is the SMILES notation for 2-[3-[[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]propan-2-ylcarbamic acid?

The canonical SMILES for 2-[3-[[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]propan-2-ylcarbamic acid is Cc1ccc(NC(=O)c2cc(C(F)(F)F)cc(C(C)(C)NC(=O)O)c2)cc1-c1cc(N2CCOCC2)c(=O)n(C)c1.

What is the InChIKey of 2-[3-[[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]propan-2-ylcarbamic acid?

The InChIKey is DXOPVNYZGBRJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N4O5/c1-17-5-6-22(15-23(17)19-13-24(26(38)35(4)16-19)36-7-9-41-10-8-36)33-25(37)18-11-20(28(2,3)34-27(39)40)14-21(12-18)29(30,31)32/h5-6,11-16,34H,7-10H2,1-4H3,(H,33,37)(H,39,40).

What are the key properties of 2-[3-[[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]propan-2-ylcarbamic acid?

2-[3-[[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]propan-2-ylcarbamic acid has a molecular weight of 572.58 g/mol, XLogP of 4.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]propan-2-ylcarbamic acid is sourced from PubChem (CID 90456253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).