N-[4-[5-[3-[[4-acetamido-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide

C30H21ClF3N7O4 — CID 155569459

About N-[4-[5-[3-[[4-acetamido-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide

N-[4-[5-[3-[[4-acetamido-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide (PubChem CID 155569459) has the molecular formula C30H21ClF3N7O4 and a molecular weight of 635.99 g/mol. Its IUPAC name is N-[4-[5-[3-[[4-acetamido-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[5-[3-[[4-acetamido-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide
• PubChem CID: 155569459
• Molecular Formula: C30H21ClF3N7O4
• Molecular Weight: 635.99 g/mol
• Exact Mass: 635.13
• IUPAC Name: N-[4-[5-[3-[[4-acetamido-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide
• SMILES: CC(=O)Nc1ccc(NC(=O)Nc2cccc(-c3nc(-c4ccc(NC(=O)c5cccnc5)cc4Cl)no3)c2)cc1C(F)(F)F
• InChI: InChI=1S/C30H21ClF3N7O4/c1-16(42)36-25-10-8-20(13-23(25)30(32,33)34)39-29(44)38-19-6-2-4-17(12-19)28-40-26(41-45-28)22-9-7-21(14-24(22)31)37-27(43)18-5-3-11-35-15-18/h2-15H,1H3,(H,36,42)(H,37,43)(H2,38,39,44)
• InChIKey: JNGOULFZVLFWRS-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 151.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.99
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[3-[[4-acetamido-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide?

The IUPAC name of N-[4-[5-[3-[[4-acetamido-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide (CID 155569459) is N-[4-[5-[3-[[4-acetamido-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[4-[5-[3-[[4-acetamido-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide?

The canonical SMILES for N-[4-[5-[3-[[4-acetamido-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide is CC(=O)Nc1ccc(NC(=O)Nc2cccc(-c3nc(-c4ccc(NC(=O)c5cccnc5)cc4Cl)no3)c2)cc1C(F)(F)F.

What is the InChIKey of N-[4-[5-[3-[[4-acetamido-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide?

The InChIKey is JNGOULFZVLFWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21ClF3N7O4/c1-16(42)36-25-10-8-20(13-23(25)30(32,33)34)39-29(44)38-19-6-2-4-17(12-19)28-40-26(41-45-28)22-9-7-21(14-24(22)31)37-27(43)18-5-3-11-35-15-18/h2-15H,1H3,(H,36,42)(H,37,43)(H2,38,39,44).

What are the key properties of N-[4-[5-[3-[[4-acetamido-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide?

N-[4-[5-[3-[[4-acetamido-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide has a molecular weight of 635.99 g/mol, XLogP of 7.33, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[3-[[4-acetamido-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide is sourced from PubChem (CID 155569459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).