6-(3-bromoanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide

C20H14BrF4N3O — CID 10073313

IUPAC6-(3-bromoanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1cnc(Nc2cccc(Br)c2)cc1C(F)(F)F
InChIInChI=1S/C20H14BrF4N3O/c21-13-2-1-3-15(8-13)28-18-9-17(20(23,24)25)16(11-26-18)19(29)27-10-12-4-6-14(22)7-5-12/h1-9,11H,10H2,(H,26,28)(H,27,29)
InChIKeyXOGVVEYHWCVGSM-UHFFFAOYSA-N
MW468.25 g/mol
LogP5.68
Rot. Bonds5

About 6-(3-bromoanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide

6-(3-bromoanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 10073313) has the molecular formula C20H14BrF4N3O and a molecular weight of 468.25 g/mol. Its IUPAC name is 6-(3-bromoanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-bromoanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID10073313
Molecular FormulaC20H14BrF4N3O
Molecular Weight468.25 g/mol
Exact Mass467.03
IUPAC Name6-(3-bromoanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1cnc(Nc2cccc(Br)c2)cc1C(F)(F)F
InChIInChI=1S/C20H14BrF4N3O/c21-13-2-1-3-15(8-13)28-18-9-17(20(23,24)25)16(11-26-18)19(29)27-10-12-4-6-14(22)7-5-12/h1-9,11H,10H2,(H,26,28)(H,27,29)
InChIKeyXOGVVEYHWCVGSM-UHFFFAOYSA-N
XLogP5.68
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.25
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(3-bromoanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 6-(3-bromoanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide (CID 10073313) is 6-(3-bromoanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-(3-bromoanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 6-(3-bromoanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide is O=C(NCc1ccc(F)cc1)c1cnc(Nc2cccc(Br)c2)cc1C(F)(F)F.
What is the InChIKey of 6-(3-bromoanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is XOGVVEYHWCVGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrF4N3O/c21-13-2-1-3-15(8-13)28-18-9-17(20(23,24)25)16(11-26-18)19(29)27-10-12-4-6-14(22)7-5-12/h1-9,11H,10H2,(H,26,28)(H,27,29).
What are the key properties of 6-(3-bromoanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide?
6-(3-bromoanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 468.25 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromoanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 10073313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).