N-(3-cyclopropylpropyl)-12-[5-fluoro-2-(trifluoromethyl)benzoyl]-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide

C25H25F4N5O3 — CID 90845511

About N-(3-cyclopropylpropyl)-12-[5-fluoro-2-(trifluoromethyl)benzoyl]-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide

N-(3-cyclopropylpropyl)-12-[5-fluoro-2-(trifluoromethyl)benzoyl]-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide (PubChem CID 90845511) has the molecular formula C25H25F4N5O3 and a molecular weight of 519.50 g/mol. Its IUPAC name is N-(3-cyclopropylpropyl)-12-[5-fluoro-2-(trifluoromethyl)benzoyl]-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide.

Molecular Properties

• Compound Name: N-(3-cyclopropylpropyl)-12-[5-fluoro-2-(trifluoromethyl)benzoyl]-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide
• PubChem CID: 90845511
• Molecular Formula: C25H25F4N5O3
• Molecular Weight: 519.50 g/mol
• Exact Mass: 519.19
• IUPAC Name: N-(3-cyclopropylpropyl)-12-[5-fluoro-2-(trifluoromethyl)benzoyl]-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide
• SMILES: O=C(NCCCC1CC1)c1cnc2c(c1)NC(=O)C1CN(C(=O)c3cc(F)ccc3C(F)(F)F)CCN21
• InChI: InChI=1S/C25H25F4N5O3/c26-16-5-6-18(25(27,28)29)17(11-16)24(37)33-8-9-34-20(13-33)23(36)32-19-10-15(12-31-21(19)34)22(35)30-7-1-2-14-3-4-14/h5-6,10-12,14,20H,1-4,7-9,13H2,(H,30,35)(H,32,36)
• InChIKey: MRBKWJHLKSDYNQ-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.50
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclopropylpropyl)-12-[5-fluoro-2-(trifluoromethyl)benzoyl]-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide?

The IUPAC name of N-(3-cyclopropylpropyl)-12-[5-fluoro-2-(trifluoromethyl)benzoyl]-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide (CID 90845511) is N-(3-cyclopropylpropyl)-12-[5-fluoro-2-(trifluoromethyl)benzoyl]-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide.

What is the SMILES notation for N-(3-cyclopropylpropyl)-12-[5-fluoro-2-(trifluoromethyl)benzoyl]-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide?

The canonical SMILES for N-(3-cyclopropylpropyl)-12-[5-fluoro-2-(trifluoromethyl)benzoyl]-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide is O=C(NCCCC1CC1)c1cnc2c(c1)NC(=O)C1CN(C(=O)c3cc(F)ccc3C(F)(F)F)CCN21.

What is the InChIKey of N-(3-cyclopropylpropyl)-12-[5-fluoro-2-(trifluoromethyl)benzoyl]-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide?

The InChIKey is MRBKWJHLKSDYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N5O3/c26-16-5-6-18(25(27,28)29)17(11-16)24(37)33-8-9-34-20(13-33)23(36)32-19-10-15(12-31-21(19)34)22(35)30-7-1-2-14-3-4-14/h5-6,10-12,14,20H,1-4,7-9,13H2,(H,30,35)(H,32,36).

What are the key properties of N-(3-cyclopropylpropyl)-12-[5-fluoro-2-(trifluoromethyl)benzoyl]-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide?

N-(3-cyclopropylpropyl)-12-[5-fluoro-2-(trifluoromethyl)benzoyl]-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide has a molecular weight of 519.50 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyclopropylpropyl)-12-[5-fluoro-2-(trifluoromethyl)benzoyl]-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide is sourced from PubChem (CID 90845511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).