N-[3-[2-[[4-(trifluoromethyl)benzoyl]amino]ethylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide

C26H22F3N3O4 — CID 55793040

IUPACN-[3-[2-[[4-(trifluoromethyl)benzoyl]amino]ethylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESO=C(NCCNC(=O)c1cccc(NC(=O)C2Cc3ccccc3O2)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H22F3N3O4/c27-26(28,29)19-10-8-16(9-11-19)23(33)30-12-13-31-24(34)18-5-3-6-20(14-18)32-25(35)22-15-17-4-1-2-7-21(17)36-22/h1-11,14,22H,12-13,15H2,(H,30,33)(H,31,34)(H,32,35)
InChIKeyWYJYGLLATPUAKH-UHFFFAOYSA-N
MW497.47 g/mol
LogP3.81
Rot. Bonds7

About N-[3-[2-[[4-(trifluoromethyl)benzoyl]amino]ethylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide

N-[3-[2-[[4-(trifluoromethyl)benzoyl]amino]ethylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 55793040) has the molecular formula C26H22F3N3O4 and a molecular weight of 497.47 g/mol. Its IUPAC name is N-[3-[2-[[4-(trifluoromethyl)benzoyl]amino]ethylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[[4-(trifluoromethyl)benzoyl]amino]ethylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID55793040
Molecular FormulaC26H22F3N3O4
Molecular Weight497.47 g/mol
Exact Mass497.16
IUPAC NameN-[3-[2-[[4-(trifluoromethyl)benzoyl]amino]ethylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESO=C(NCCNC(=O)c1cccc(NC(=O)C2Cc3ccccc3O2)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H22F3N3O4/c27-26(28,29)19-10-8-16(9-11-19)23(33)30-12-13-31-24(34)18-5-3-6-20(14-18)32-25(35)22-15-17-4-1-2-7-21(17)36-22/h1-11,14,22H,12-13,15H2,(H,30,33)(H,31,34)(H,32,35)
InChIKeyWYJYGLLATPUAKH-UHFFFAOYSA-N
XLogP3.81
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.47
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 18140061
N-[3-[2-[3-(trifluoromethyl)phenoxy]ethylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 55803381
N-[3-(3-aminopropylcarbamoyl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 119406678
6-[[3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoyl]amino]hexanoic acid
CID 119352210
N-[3-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 55868914
N-[3-(3-cyclohexyloxypropylcarbamoyl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 55821329
N-[3-[2-(3-methoxyphenoxy)ethylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 55792953
N-[3-[2-(4-sulfamoylphenyl)ethylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 55792440
N-[3-(2-piperidin-3-ylethylcarbamoyl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 119556997
N-[3-(2-piperidin-3-ylethylcarbamoyl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride
CID 119556996
N-[3-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 55792754
2-[[3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoyl]amino]butanoic acid
CID 120523389

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[4-(trifluoromethyl)benzoyl]amino]ethylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[3-[2-[[4-(trifluoromethyl)benzoyl]amino]ethylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide (CID 55793040) is N-[3-[2-[[4-(trifluoromethyl)benzoyl]amino]ethylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[3-[2-[[4-(trifluoromethyl)benzoyl]amino]ethylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[3-[2-[[4-(trifluoromethyl)benzoyl]amino]ethylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide is O=C(NCCNC(=O)c1cccc(NC(=O)C2Cc3ccccc3O2)c1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[3-[2-[[4-(trifluoromethyl)benzoyl]amino]ethylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is WYJYGLLATPUAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O4/c27-26(28,29)19-10-8-16(9-11-19)23(33)30-12-13-31-24(34)18-5-3-6-20(14-18)32-25(35)22-15-17-4-1-2-7-21(17)36-22/h1-11,14,22H,12-13,15H2,(H,30,33)(H,31,34)(H,32,35).
What are the key properties of N-[3-[2-[[4-(trifluoromethyl)benzoyl]amino]ethylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
N-[3-[2-[[4-(trifluoromethyl)benzoyl]amino]ethylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 497.47 g/mol, XLogP of 3.81, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[4-(trifluoromethyl)benzoyl]amino]ethylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 55793040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).