8-[4-fluoro-3-(trifluoromethyl)benzoyl]-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione

C25H16F4N4O5 — CID 10230097

IUPAC8-[4-fluoro-3-(trifluoromethyl)benzoyl]-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1C2C3CC(CN3C(=O)c3ccc(F)c(C(F)(F)F)c3)N2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C25H16F4N4O5/c26-17-6-5-12(9-16(17)25(27,28)29)22(34)30-11-13-10-20(30)21-23(35)32(24(36)31(13)21)18-7-8-19(33(37)38)15-4-2-1-3-14(15)18/h1-9,13,20-21H,10-11H2
InChIKeyQDMBNEIPRSGVCQ-UHFFFAOYSA-N
MW528.42 g/mol
LogP4.34
Rot. Bonds3

About 8-[4-fluoro-3-(trifluoromethyl)benzoyl]-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione

8-[4-fluoro-3-(trifluoromethyl)benzoyl]-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 10230097) has the molecular formula C25H16F4N4O5 and a molecular weight of 528.42 g/mol. Its IUPAC name is 8-[4-fluoro-3-(trifluoromethyl)benzoyl]-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name8-[4-fluoro-3-(trifluoromethyl)benzoyl]-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID10230097
Molecular FormulaC25H16F4N4O5
Molecular Weight528.42 g/mol
Exact Mass528.11
IUPAC Name8-[4-fluoro-3-(trifluoromethyl)benzoyl]-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1C2C3CC(CN3C(=O)c3ccc(F)c(C(F)(F)F)c3)N2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C25H16F4N4O5/c26-17-6-5-12(9-16(17)25(27,28)29)22(34)30-11-13-10-20(30)21-23(35)32(24(36)31(13)21)18-7-8-19(33(37)38)15-4-2-1-3-14(15)18/h1-9,13,20-21H,10-11H2
InChIKeyQDMBNEIPRSGVCQ-UHFFFAOYSA-N
XLogP4.34
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.42
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[4-fluoro-3-(trifluoromethyl)benzoyl]-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of 8-[4-fluoro-3-(trifluoromethyl)benzoyl]-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione (CID 10230097) is 8-[4-fluoro-3-(trifluoromethyl)benzoyl]-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for 8-[4-fluoro-3-(trifluoromethyl)benzoyl]-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for 8-[4-fluoro-3-(trifluoromethyl)benzoyl]-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1C2C3CC(CN3C(=O)c3ccc(F)c(C(F)(F)F)c3)N2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12.
What is the InChIKey of 8-[4-fluoro-3-(trifluoromethyl)benzoyl]-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is QDMBNEIPRSGVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F4N4O5/c26-17-6-5-12(9-16(17)25(27,28)29)22(34)30-11-13-10-20(30)21-23(35)32(24(36)31(13)21)18-7-8-19(33(37)38)15-4-2-1-3-14(15)18/h1-9,13,20-21H,10-11H2.
What are the key properties of 8-[4-fluoro-3-(trifluoromethyl)benzoyl]-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
8-[4-fluoro-3-(trifluoromethyl)benzoyl]-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 528.42 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-fluoro-3-(trifluoromethyl)benzoyl]-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 10230097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).