N-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohexa-1,3-dien-1-yl]-3-phenylbenzamide

C29H21F5N4O2 — CID 162574532

About N-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohexa-1,3-dien-1-yl]-3-phenylbenzamide

N-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohexa-1,3-dien-1-yl]-3-phenylbenzamide (PubChem CID 162574532) has the molecular formula C29H21F5N4O2 and a molecular weight of 552.50 g/mol. Its IUPAC name is N-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohexa-1,3-dien-1-yl]-3-phenylbenzamide.

Molecular Properties

• Compound Name: N-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohexa-1,3-dien-1-yl]-3-phenylbenzamide
• PubChem CID: 162574532
• Molecular Formula: C29H21F5N4O2
• Molecular Weight: 552.50 g/mol
• Exact Mass: 552.16
• IUPAC Name: N-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohexa-1,3-dien-1-yl]-3-phenylbenzamide
• SMILES: O=C(NC1=CC=C(c2ncn(-c3ccc(OC(F)(F)C(F)(F)F)cc3)n2)CC1)c1cccc(-c2ccccc2)c1
• InChI: InChI=1S/C29H21F5N4O2/c30-28(31,32)29(33,34)40-25-15-13-24(14-16-25)38-18-35-26(37-38)20-9-11-23(12-10-20)36-27(39)22-8-4-7-21(17-22)19-5-2-1-3-6-19/h1-9,11,13-18H,10,12H2,(H,36,39)
• InChIKey: YWDFPJDUFHEHCV-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.50
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohexa-1,3-dien-1-yl]-3-phenylbenzamide?

The IUPAC name of N-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohexa-1,3-dien-1-yl]-3-phenylbenzamide (CID 162574532) is N-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohexa-1,3-dien-1-yl]-3-phenylbenzamide.

What is the SMILES notation for N-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohexa-1,3-dien-1-yl]-3-phenylbenzamide?

The canonical SMILES for N-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohexa-1,3-dien-1-yl]-3-phenylbenzamide is O=C(NC1=CC=C(c2ncn(-c3ccc(OC(F)(F)C(F)(F)F)cc3)n2)CC1)c1cccc(-c2ccccc2)c1.

What is the InChIKey of N-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohexa-1,3-dien-1-yl]-3-phenylbenzamide?

The InChIKey is YWDFPJDUFHEHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F5N4O2/c30-28(31,32)29(33,34)40-25-15-13-24(14-16-25)38-18-35-26(37-38)20-9-11-23(12-10-20)36-27(39)22-8-4-7-21(17-22)19-5-2-1-3-6-19/h1-9,11,13-18H,10,12H2,(H,36,39).

What are the key properties of N-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohexa-1,3-dien-1-yl]-3-phenylbenzamide?

N-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohexa-1,3-dien-1-yl]-3-phenylbenzamide has a molecular weight of 552.50 g/mol, XLogP of 6.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohexa-1,3-dien-1-yl]-3-phenylbenzamide is sourced from PubChem (CID 162574532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).