[2-[[3-(2-cyano-4-pyridinyl)-3-oxopropanoyl]amino]-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamic acid

C19H12F6N4O5 — CID 18613107

About [2-[[3-(2-cyano-4-pyridinyl)-3-oxopropanoyl]amino]-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamic acid

[2-[[3-(2-cyano-4-pyridinyl)-3-oxopropanoyl]amino]-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamic acid (PubChem CID 18613107) has the molecular formula C19H12F6N4O5 and a molecular weight of 490.32 g/mol. Its IUPAC name is [2-[[3-(2-cyano-4-pyridinyl)-3-oxopropanoyl]amino]-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamic acid.

Molecular Properties

• Compound Name: [2-[[3-(2-cyano-4-pyridinyl)-3-oxopropanoyl]amino]-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamic acid
• PubChem CID: 18613107
• Molecular Formula: C19H12F6N4O5
• Molecular Weight: 490.32 g/mol
• Exact Mass: 490.07
• IUPAC Name: [2-[[3-(2-cyano-4-pyridinyl)-3-oxopropanoyl]amino]-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamic acid
• SMILES: N#Cc1cc(C(=O)CC(=O)Nc2cc(C(F)(F)F)c(OCC(F)(F)F)cc2NC(=O)O)ccn1
• InChI: InChI=1S/C19H12F6N4O5/c20-18(21,22)8-34-15-5-13(29-17(32)33)12(4-11(15)19(23,24)25)28-16(31)6-14(30)9-1-2-27-10(3-9)7-26/h1-5,29H,6,8H2,(H,28,31)(H,32,33)
• InChIKey: MZJZHUNDJSRVBW-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 141.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.32
LogP ≤ 5	4.21
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-(2-cyano-4-pyridinyl)-3-oxopropanoyl]amino]-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamic acid?

The IUPAC name of [2-[[3-(2-cyano-4-pyridinyl)-3-oxopropanoyl]amino]-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamic acid (CID 18613107) is [2-[[3-(2-cyano-4-pyridinyl)-3-oxopropanoyl]amino]-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamic acid.

What is the SMILES notation for [2-[[3-(2-cyano-4-pyridinyl)-3-oxopropanoyl]amino]-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamic acid?

The canonical SMILES for [2-[[3-(2-cyano-4-pyridinyl)-3-oxopropanoyl]amino]-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamic acid is N#Cc1cc(C(=O)CC(=O)Nc2cc(C(F)(F)F)c(OCC(F)(F)F)cc2NC(=O)O)ccn1.

What is the InChIKey of [2-[[3-(2-cyano-4-pyridinyl)-3-oxopropanoyl]amino]-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamic acid?

The InChIKey is MZJZHUNDJSRVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F6N4O5/c20-18(21,22)8-34-15-5-13(29-17(32)33)12(4-11(15)19(23,24)25)28-16(31)6-14(30)9-1-2-27-10(3-9)7-26/h1-5,29H,6,8H2,(H,28,31)(H,32,33).

What are the key properties of [2-[[3-(2-cyano-4-pyridinyl)-3-oxopropanoyl]amino]-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamic acid?

[2-[[3-(2-cyano-4-pyridinyl)-3-oxopropanoyl]amino]-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamic acid has a molecular weight of 490.32 g/mol, XLogP of 4.21, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3-(2-cyano-4-pyridinyl)-3-oxopropanoyl]amino]-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamic acid is sourced from PubChem (CID 18613107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).