N-[4-[3-(2-bromophenyl)prop-2-enoylamino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide

C21H14BrF3N2O3 — CID 55501031

IUPACN-[4-[3-(2-bromophenyl)prop-2-enoylamino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide
SMILESO=C(C=Cc1ccccc1Br)Nc1ccc(NC(=O)c2ccco2)cc1C(F)(F)F
InChIInChI=1S/C21H14BrF3N2O3/c22-16-5-2-1-4-13(16)7-10-19(28)27-17-9-8-14(12-15(17)21(23,24)25)26-20(29)18-6-3-11-30-18/h1-12H,(H,26,29)(H,27,28)
InChIKeyCSZCQKHUUYIFIF-UHFFFAOYSA-N
MW479.25 g/mol
LogP5.97
Rot. Bonds5

About N-[4-[3-(2-bromophenyl)prop-2-enoylamino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide

N-[4-[3-(2-bromophenyl)prop-2-enoylamino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide (PubChem CID 55501031) has the molecular formula C21H14BrF3N2O3 and a molecular weight of 479.25 g/mol. Its IUPAC name is N-[4-[3-(2-bromophenyl)prop-2-enoylamino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(2-bromophenyl)prop-2-enoylamino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide
PubChem CID55501031
Molecular FormulaC21H14BrF3N2O3
Molecular Weight479.25 g/mol
Exact Mass478.01
IUPAC NameN-[4-[3-(2-bromophenyl)prop-2-enoylamino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide
SMILESO=C(C=Cc1ccccc1Br)Nc1ccc(NC(=O)c2ccco2)cc1C(F)(F)F
InChIInChI=1S/C21H14BrF3N2O3/c22-16-5-2-1-4-13(16)7-10-19(28)27-17-9-8-14(12-15(17)21(23,24)25)26-20(29)18-6-3-11-30-18/h1-12H,(H,26,29)(H,27,28)
InChIKeyCSZCQKHUUYIFIF-UHFFFAOYSA-N
XLogP5.97
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.25
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 8919733
methyl 4-[(E)-3-[4-(furan-2-carbonylamino)-2-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]benzoate
CID 26062121
N-[4-[[2-(4-bromophenyl)acetyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 26062040
N-[4-[[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 43038197
N-[4-[(2-chlorobenzoyl)amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 43041357
N-[4-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 43038208
N-[2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide
CID 34447397
N-[4-[[3-bromo-4-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]furan-2-carboxamide
CID 141024677
N-[4-(furan-2-carbonylamino)-2-(trifluoromethyl)phenyl]-1-methyl-2-oxopyridine-4-carboxamide
CID 55573943
N-[4-(2-phenoxypropanoylamino)-3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 46698388
N-[4-[3-(4-fluorophenyl)propanoylamino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 18272984
5-(2-chlorophenyl)-N-[4-(furan-2-carbonylamino)-2-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 26062355

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(2-bromophenyl)prop-2-enoylamino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-[3-(2-bromophenyl)prop-2-enoylamino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide (CID 55501031) is N-[4-[3-(2-bromophenyl)prop-2-enoylamino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[3-(2-bromophenyl)prop-2-enoylamino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[3-(2-bromophenyl)prop-2-enoylamino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide is O=C(C=Cc1ccccc1Br)Nc1ccc(NC(=O)c2ccco2)cc1C(F)(F)F.
What is the InChIKey of N-[4-[3-(2-bromophenyl)prop-2-enoylamino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide?
The InChIKey is CSZCQKHUUYIFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrF3N2O3/c22-16-5-2-1-4-13(16)7-10-19(28)27-17-9-8-14(12-15(17)21(23,24)25)26-20(29)18-6-3-11-30-18/h1-12H,(H,26,29)(H,27,28).
What are the key properties of N-[4-[3-(2-bromophenyl)prop-2-enoylamino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide?
N-[4-[3-(2-bromophenyl)prop-2-enoylamino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide has a molecular weight of 479.25 g/mol, XLogP of 5.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(2-bromophenyl)prop-2-enoylamino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 55501031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).