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(5R,6Z)-4-[(4-fluorophenyl)methyl]-3-oxo-N-(2-pyridin-4-ylphenyl)-5-[2-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide

C32H26F4N4O2 — CID 74015853

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(5R,6Z)-4-[(4-fluorophenyl)methyl]-3-oxo-N-(2-pyridin-4-ylphenyl)-5-[2-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide
SMILESO=C(Nc1ccccc1-c1ccncc1)N1C/C=C\[C@H](c2ccccc2C(F)(F)F)N(Cc2ccc(F)cc2)C(=O)C1
InChIInChI=1S/C32H26F4N4O2/c33-24-13-11-22(12-14-24)20-40-29(26-7-1-3-8-27(26)32(34,35)36)10-5-19-39(21-30(40)41)31(42)38-28-9-4-2-6-25(28)23-15-17-37-18-16-23/h1-18,29H,19-21H2,(H,38,42)/b10-5-/t29-/m1/s1
InChIKeyAAUOXPLZQMMYKY-DUIIJCBCSA-N
MW574.58 g/mol
LogP7.08
Rot. Bonds5

About (5R,6Z)-4-[(4-fluorophenyl)methyl]-3-oxo-N-(2-pyridin-4-ylphenyl)-5-[2-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide

(5R,6Z)-4-[(4-fluorophenyl)methyl]-3-oxo-N-(2-pyridin-4-ylphenyl)-5-[2-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide (PubChem CID 74015853) has the molecular formula C32H26F4N4O2 and a molecular weight of 574.58 g/mol. Its IUPAC name is (5R,6Z)-4-[(4-fluorophenyl)methyl]-3-oxo-N-(2-pyridin-4-ylphenyl)-5-[2-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide.

Molecular Properties

Compound Name(5R,6Z)-4-[(4-fluorophenyl)methyl]-3-oxo-N-(2-pyridin-4-ylphenyl)-5-[2-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide
PubChem CID74015853
Molecular FormulaC32H26F4N4O2
Molecular Weight574.58 g/mol
Exact Mass574.20
IUPAC Name(5R,6Z)-4-[(4-fluorophenyl)methyl]-3-oxo-N-(2-pyridin-4-ylphenyl)-5-[2-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide
SMILESO=C(Nc1ccccc1-c1ccncc1)N1C/C=C\[C@H](c2ccccc2C(F)(F)F)N(Cc2ccc(F)cc2)C(=O)C1
InChIInChI=1S/C32H26F4N4O2/c33-24-13-11-22(12-14-24)20-40-29(26-7-1-3-8-27(26)32(34,35)36)10-5-19-39(21-30(40)41)31(42)38-28-9-4-2-6-25(28)23-15-17-37-18-16-23/h1-18,29H,19-21H2,(H,38,42)/b10-5-/t29-/m1/s1
InChIKeyAAUOXPLZQMMYKY-DUIIJCBCSA-N
XLogP7.08
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.58
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,6Z)-4-[(4-fluorophenyl)methyl]-3-oxo-N-(2-pyridin-4-ylphenyl)-5-[2-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide?
The IUPAC name of (5R,6Z)-4-[(4-fluorophenyl)methyl]-3-oxo-N-(2-pyridin-4-ylphenyl)-5-[2-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide (CID 74015853) is (5R,6Z)-4-[(4-fluorophenyl)methyl]-3-oxo-N-(2-pyridin-4-ylphenyl)-5-[2-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide.
What is the SMILES notation for (5R,6Z)-4-[(4-fluorophenyl)methyl]-3-oxo-N-(2-pyridin-4-ylphenyl)-5-[2-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide?
The canonical SMILES for (5R,6Z)-4-[(4-fluorophenyl)methyl]-3-oxo-N-(2-pyridin-4-ylphenyl)-5-[2-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide is O=C(Nc1ccccc1-c1ccncc1)N1C/C=C\[C@H](c2ccccc2C(F)(F)F)N(Cc2ccc(F)cc2)C(=O)C1.
What is the InChIKey of (5R,6Z)-4-[(4-fluorophenyl)methyl]-3-oxo-N-(2-pyridin-4-ylphenyl)-5-[2-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide?
The InChIKey is AAUOXPLZQMMYKY-DUIIJCBCSA-N. The full InChI is InChI=1S/C32H26F4N4O2/c33-24-13-11-22(12-14-24)20-40-29(26-7-1-3-8-27(26)32(34,35)36)10-5-19-39(21-30(40)41)31(42)38-28-9-4-2-6-25(28)23-15-17-37-18-16-23/h1-18,29H,19-21H2,(H,38,42)/b10-5-/t29-/m1/s1.
What are the key properties of (5R,6Z)-4-[(4-fluorophenyl)methyl]-3-oxo-N-(2-pyridin-4-ylphenyl)-5-[2-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide?
(5R,6Z)-4-[(4-fluorophenyl)methyl]-3-oxo-N-(2-pyridin-4-ylphenyl)-5-[2-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide has a molecular weight of 574.58 g/mol, XLogP of 7.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6Z)-4-[(4-fluorophenyl)methyl]-3-oxo-N-(2-pyridin-4-ylphenyl)-5-[2-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide is sourced from PubChem (CID 74015853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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