[6-[2-oxo-2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]ethyl]-2-pyridinyl]carbamic acid

C28H21F3N4O4 — CID 70001635

About [6-[2-oxo-2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]ethyl]-2-pyridinyl]carbamic acid

[6-[2-oxo-2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]ethyl]-2-pyridinyl]carbamic acid (PubChem CID 70001635) has the molecular formula C28H21F3N4O4 and a molecular weight of 534.49 g/mol. Its IUPAC name is [6-[2-oxo-2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]ethyl]-2-pyridinyl]carbamic acid.

Molecular Properties

• Compound Name: [6-[2-oxo-2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]ethyl]-2-pyridinyl]carbamic acid
• PubChem CID: 70001635
• Molecular Formula: C28H21F3N4O4
• Molecular Weight: 534.49 g/mol
• Exact Mass: 534.15
• IUPAC Name: [6-[2-oxo-2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]ethyl]-2-pyridinyl]carbamic acid
• SMILES: O=C(O)Nc1cccc(CC(=O)Nc2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)n1
• InChI: InChI=1S/C28H21F3N4O4/c29-28(30,31)18-10-8-17(9-11-18)22-5-1-2-6-23(22)26(37)34-20-14-12-19(13-15-20)33-25(36)16-21-4-3-7-24(32-21)35-27(38)39/h1-15H,16H2,(H,32,35)(H,33,36)(H,34,37)(H,38,39)
• InChIKey: QXIQIHFIVMPRJV-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 120.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.49
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [6-[2-oxo-2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]ethyl]-2-pyridinyl]carbamic acid?

The IUPAC name of [6-[2-oxo-2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]ethyl]-2-pyridinyl]carbamic acid (CID 70001635) is [6-[2-oxo-2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]ethyl]-2-pyridinyl]carbamic acid.

What is the SMILES notation for [6-[2-oxo-2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]ethyl]-2-pyridinyl]carbamic acid?

The canonical SMILES for [6-[2-oxo-2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]ethyl]-2-pyridinyl]carbamic acid is O=C(O)Nc1cccc(CC(=O)Nc2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)n1.

What is the InChIKey of [6-[2-oxo-2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]ethyl]-2-pyridinyl]carbamic acid?

The InChIKey is QXIQIHFIVMPRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N4O4/c29-28(30,31)18-10-8-17(9-11-18)22-5-1-2-6-23(22)26(37)34-20-14-12-19(13-15-20)33-25(36)16-21-4-3-7-24(32-21)35-27(38)39/h1-15H,16H2,(H,32,35)(H,33,36)(H,34,37)(H,38,39).

What are the key properties of [6-[2-oxo-2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]ethyl]-2-pyridinyl]carbamic acid?

[6-[2-oxo-2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]ethyl]-2-pyridinyl]carbamic acid has a molecular weight of 534.49 g/mol, XLogP of 6.29, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-oxo-2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]ethyl]-2-pyridinyl]carbamic acid is sourced from PubChem (CID 70001635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).