N-methyl-4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-1-benzofuran-2-carboxamide

C25H19F3N2O3 — CID 176661619

IUPACN-methyl-4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-1-benzofuran-2-carboxamide
SMILESCNC(=O)c1cc2c(-c3ccc(C(=O)NCc4cccc(C(F)(F)F)c4)cc3)cccc2o1
InChIInChI=1S/C25H19F3N2O3/c1-29-24(32)22-13-20-19(6-3-7-21(20)33-22)16-8-10-17(11-9-16)23(31)30-14-15-4-2-5-18(12-15)25(26,27)28/h2-13H,14H2,1H3,(H,29,32)(H,30,31)
InChIKeyUBIUFQMUAIYILB-UHFFFAOYSA-N
MW452.43 g/mol
LogP5.41
Rot. Bonds5

About N-methyl-4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-1-benzofuran-2-carboxamide

N-methyl-4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-1-benzofuran-2-carboxamide (PubChem CID 176661619) has the molecular formula C25H19F3N2O3 and a molecular weight of 452.43 g/mol. Its IUPAC name is N-methyl-4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-1-benzofuran-2-carboxamide
PubChem CID176661619
Molecular FormulaC25H19F3N2O3
Molecular Weight452.43 g/mol
Exact Mass452.13
IUPAC NameN-methyl-4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-1-benzofuran-2-carboxamide
SMILESCNC(=O)c1cc2c(-c3ccc(C(=O)NCc4cccc(C(F)(F)F)c4)cc3)cccc2o1
InChIInChI=1S/C25H19F3N2O3/c1-29-24(32)22-13-20-19(6-3-7-21(20)33-22)16-8-10-17(11-9-16)23(31)30-14-15-4-2-5-18(12-15)25(26,27)28/h2-13H,14H2,1H3,(H,29,32)(H,30,31)
InChIKeyUBIUFQMUAIYILB-UHFFFAOYSA-N
XLogP5.41
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.43
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-methyl-4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-1-benzofuran-2-carboxamide (CID 176661619) is N-methyl-4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-methyl-4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-methyl-4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-1-benzofuran-2-carboxamide is CNC(=O)c1cc2c(-c3ccc(C(=O)NCc4cccc(C(F)(F)F)c4)cc3)cccc2o1.
What is the InChIKey of N-methyl-4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-1-benzofuran-2-carboxamide?
The InChIKey is UBIUFQMUAIYILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N2O3/c1-29-24(32)22-13-20-19(6-3-7-21(20)33-22)16-8-10-17(11-9-16)23(31)30-14-15-4-2-5-18(12-15)25(26,27)28/h2-13H,14H2,1H3,(H,29,32)(H,30,31).
What are the key properties of N-methyl-4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-1-benzofuran-2-carboxamide?
N-methyl-4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 452.43 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 176661619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).