1-[(3-fluorophenyl)methyl]-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide

C25H20F4N2O2 — CID 166630877

IUPAC1-[(3-fluorophenyl)methyl]-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc3c(ccn3Cc3cccc(F)c3)c2)c(C(F)(F)F)c1
InChIInChI=1S/C25H20F4N2O2/c1-33-21-7-5-19(22(13-21)25(27,28)29)14-30-24(32)18-6-8-23-17(12-18)9-10-31(23)15-16-3-2-4-20(26)11-16/h2-13H,14-15H2,1H3,(H,30,32)
InChIKeyIOIAUTHANNJTPY-UHFFFAOYSA-N
MW456.44 g/mol
LogP5.79
Rot. Bonds6

About 1-[(3-fluorophenyl)methyl]-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide

1-[(3-fluorophenyl)methyl]-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide (PubChem CID 166630877) has the molecular formula C25H20F4N2O2 and a molecular weight of 456.44 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
PubChem CID166630877
Molecular FormulaC25H20F4N2O2
Molecular Weight456.44 g/mol
Exact Mass456.15
IUPAC Name1-[(3-fluorophenyl)methyl]-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc3c(ccn3Cc3cccc(F)c3)c2)c(C(F)(F)F)c1
InChIInChI=1S/C25H20F4N2O2/c1-33-21-7-5-19(22(13-21)25(27,28)29)14-30-24(32)18-6-8-23-17(12-18)9-10-31(23)15-16-3-2-4-20(26)11-16/h2-13H,14-15H2,1H3,(H,30,32)
InChIKeyIOIAUTHANNJTPY-UHFFFAOYSA-N
XLogP5.79
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.44
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide (CID 166630877) is 1-[(3-fluorophenyl)methyl]-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide is COc1ccc(CNC(=O)c2ccc3c(ccn3Cc3cccc(F)c3)c2)c(C(F)(F)F)c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?
The InChIKey is IOIAUTHANNJTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N2O2/c1-33-21-7-5-19(22(13-21)25(27,28)29)14-30-24(32)18-6-8-23-17(12-18)9-10-31(23)15-16-3-2-4-20(26)11-16/h2-13H,14-15H2,1H3,(H,30,32).
What are the key properties of 1-[(3-fluorophenyl)methyl]-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?
1-[(3-fluorophenyl)methyl]-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide has a molecular weight of 456.44 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide is sourced from PubChem (CID 166630877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).