2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione

C24H16F3N3O2 — CID 53372105

IUPAC2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
SMILESO=C1c2ccccc2C(=O)c2c1ccc1[nH]c(CNCc3cccc(C(F)(F)F)c3)nc21
InChIInChI=1S/C24H16F3N3O2/c25-24(26,27)14-5-3-4-13(10-14)11-28-12-19-29-18-9-8-17-20(21(18)30-19)23(32)16-7-2-1-6-15(16)22(17)31/h1-10,28H,11-12H2,(H,29,30)
InChIKeyRFSBHEXPYAGUHY-UHFFFAOYSA-N
MW435.41 g/mol
LogP4.65
Rot. Bonds4

About 2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione

2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione (PubChem CID 53372105) has the molecular formula C24H16F3N3O2 and a molecular weight of 435.41 g/mol. Its IUPAC name is 2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione.

Molecular Properties

Compound Name2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
PubChem CID53372105
Molecular FormulaC24H16F3N3O2
Molecular Weight435.41 g/mol
Exact Mass435.12
IUPAC Name2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
SMILESO=C1c2ccccc2C(=O)c2c1ccc1[nH]c(CNCc3cccc(C(F)(F)F)c3)nc21
InChIInChI=1S/C24H16F3N3O2/c25-24(26,27)14-5-3-4-13(10-14)11-28-12-19-29-18-9-8-17-20(21(18)30-19)23(32)16-7-2-1-6-15(16)22(17)31/h1-10,28H,11-12H2,(H,29,30)
InChIKeyRFSBHEXPYAGUHY-UHFFFAOYSA-N
XLogP4.65
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The IUPAC name of 2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione (CID 53372105) is 2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione.
What is the SMILES notation for 2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The canonical SMILES for 2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione is O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(CNCc3cccc(C(F)(F)F)c3)nc21.
What is the InChIKey of 2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The InChIKey is RFSBHEXPYAGUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N3O2/c25-24(26,27)14-5-3-4-13(10-14)11-28-12-19-29-18-9-8-17-20(21(18)30-19)23(32)16-7-2-1-6-15(16)22(17)31/h1-10,28H,11-12H2,(H,29,30).
What are the key properties of 2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione has a molecular weight of 435.41 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione is sourced from PubChem (CID 53372105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).