N-[4-[[4-[4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide

C28H29F3N8O2 — CID 122549687

About N-[4-[[4-[4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide

N-[4-[[4-[4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide (PubChem CID 122549687) has the molecular formula C28H29F3N8O2 and a molecular weight of 566.59 g/mol. Its IUPAC name is N-[4-[[4-[4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[4-[4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide
• PubChem CID: 122549687
• Molecular Formula: C28H29F3N8O2
• Molecular Weight: 566.59 g/mol
• Exact Mass: 566.24
• IUPAC Name: N-[4-[[4-[4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide
• SMILES: O=C(Nc1ccc(CN2CCN(c3nccc(Nc4nnc(C5CC5)o4)n3)CC2)cc1)C1=C(C(F)(F)F)CCC=C1
• InChI: InChI=1S/C28H29F3N8O2/c29-28(30,31)22-4-2-1-3-21(22)24(40)33-20-9-5-18(6-10-20)17-38-13-15-39(16-14-38)26-32-12-11-23(34-26)35-27-37-36-25(41-27)19-7-8-19/h1,3,5-6,9-12,19H,2,4,7-8,13-17H2,(H,33,40)(H,32,34,35,37)
• InChIKey: ZVUJBSQNNDXBLT-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 112.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.59
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide?

The IUPAC name of N-[4-[[4-[4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide (CID 122549687) is N-[4-[[4-[4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide.

What is the SMILES notation for N-[4-[[4-[4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide?

The canonical SMILES for N-[4-[[4-[4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide is O=C(Nc1ccc(CN2CCN(c3nccc(Nc4nnc(C5CC5)o4)n3)CC2)cc1)C1=C(C(F)(F)F)CCC=C1.

What is the InChIKey of N-[4-[[4-[4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide?

The InChIKey is ZVUJBSQNNDXBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N8O2/c29-28(30,31)22-4-2-1-3-21(22)24(40)33-20-9-5-18(6-10-20)17-38-13-15-39(16-14-38)26-32-12-11-23(34-26)35-27-37-36-25(41-27)19-7-8-19/h1,3,5-6,9-12,19H,2,4,7-8,13-17H2,(H,33,40)(H,32,34,35,37).

What are the key properties of N-[4-[[4-[4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide?

N-[4-[[4-[4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 566.59 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 122549687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).