[2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-morpholin-4-yl-4-(trifluoromethyl)phenyl]carbamic acid

C27H25F3N4O5 — CID 22317322

About [2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-morpholin-4-yl-4-(trifluoromethyl)phenyl]carbamic acid

[2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-morpholin-4-yl-4-(trifluoromethyl)phenyl]carbamic acid (PubChem CID 22317322) has the molecular formula C27H25F3N4O5 and a molecular weight of 542.51 g/mol. Its IUPAC name is [2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-morpholin-4-yl-4-(trifluoromethyl)phenyl]carbamic acid.

Molecular Properties

• Compound Name: [2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-morpholin-4-yl-4-(trifluoromethyl)phenyl]carbamic acid
• PubChem CID: 22317322
• Molecular Formula: C27H25F3N4O5
• Molecular Weight: 542.51 g/mol
• Exact Mass: 542.18
• IUPAC Name: [2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-morpholin-4-yl-4-(trifluoromethyl)phenyl]carbamic acid
• SMILES: Cc1cc(-c2cccc(C(=O)CC(=O)Nc3cc(C(F)(F)F)c(N4CCOCC4)cc3NC(=O)O)c2)ccn1
• InChI: InChI=1S/C27H25F3N4O5/c1-16-11-18(5-6-31-16)17-3-2-4-19(12-17)24(35)15-25(36)32-21-13-20(27(28,29)30)23(14-22(21)33-26(37)38)34-7-9-39-10-8-34/h2-6,11-14,33H,7-10,15H2,1H3,(H,32,36)(H,37,38)
• InChIKey: UCXWKYHXCSBAHQ-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 120.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.51
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-morpholin-4-yl-4-(trifluoromethyl)phenyl]carbamic acid?

The IUPAC name of [2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-morpholin-4-yl-4-(trifluoromethyl)phenyl]carbamic acid (CID 22317322) is [2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-morpholin-4-yl-4-(trifluoromethyl)phenyl]carbamic acid.

What is the SMILES notation for [2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-morpholin-4-yl-4-(trifluoromethyl)phenyl]carbamic acid?

The canonical SMILES for [2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-morpholin-4-yl-4-(trifluoromethyl)phenyl]carbamic acid is Cc1cc(-c2cccc(C(=O)CC(=O)Nc3cc(C(F)(F)F)c(N4CCOCC4)cc3NC(=O)O)c2)ccn1.

What is the InChIKey of [2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-morpholin-4-yl-4-(trifluoromethyl)phenyl]carbamic acid?

The InChIKey is UCXWKYHXCSBAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O5/c1-16-11-18(5-6-31-16)17-3-2-4-19(12-17)24(35)15-25(36)32-21-13-20(27(28,29)30)23(14-22(21)33-26(37)38)34-7-9-39-10-8-34/h2-6,11-14,33H,7-10,15H2,1H3,(H,32,36)(H,37,38).

What are the key properties of [2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-morpholin-4-yl-4-(trifluoromethyl)phenyl]carbamic acid?

[2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-morpholin-4-yl-4-(trifluoromethyl)phenyl]carbamic acid has a molecular weight of 542.51 g/mol, XLogP of 5.21, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-morpholin-4-yl-4-(trifluoromethyl)phenyl]carbamic acid is sourced from PubChem (CID 22317322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).