N-[4-[[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide

C22H17F3N2O3S — CID 24618639

IUPACN-[4-[[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide
SMILESO=C(/C=C/c1ccc(SC(F)(F)F)cc1)NCc1ccc(NC(=O)c2ccco2)cc1
InChIInChI=1S/C22H17F3N2O3S/c23-22(24,25)31-18-10-5-15(6-11-18)7-12-20(28)26-14-16-3-8-17(9-4-16)27-21(29)19-2-1-13-30-19/h1-13H,14H2,(H,26,28)(H,27,29)/b12-7+
InChIKeyFPICCTKMWMXPOR-KPKJPENVSA-N
MW446.45 g/mol
LogP5.47
Rot. Bonds7

About N-[4-[[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide

N-[4-[[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide (PubChem CID 24618639) has the molecular formula C22H17F3N2O3S and a molecular weight of 446.45 g/mol. Its IUPAC name is N-[4-[[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide
PubChem CID24618639
Molecular FormulaC22H17F3N2O3S
Molecular Weight446.45 g/mol
Exact Mass446.09
IUPAC NameN-[4-[[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide
SMILESO=C(/C=C/c1ccc(SC(F)(F)F)cc1)NCc1ccc(NC(=O)c2ccco2)cc1
InChIInChI=1S/C22H17F3N2O3S/c23-22(24,25)31-18-10-5-15(6-11-18)7-12-20(28)26-14-16-3-8-17(9-4-16)27-21(29)19-2-1-13-30-19/h1-13H,14H2,(H,26,28)(H,27,29)/b12-7+
InChIKeyFPICCTKMWMXPOR-KPKJPENVSA-N
XLogP5.47
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.45
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]furan-2-carboxamide
CID 1015757
N-[4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide
CID 5348605
N-[4-[(4-acetamidophenyl)methylcarbamoyl]phenyl]furan-2-carboxamide
CID 24628897
(E)-N-[(2-methoxy-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 55531534
N-[4-(furan-2-carbonylamino)phenyl]furan-2-carboxamide
CID 565232
N-[4-[(2-methylpent-2-enoylamino)methyl]phenyl]furan-2-carboxamide
CID 76867602
methyl 4-[(E)-3-[4-(furan-2-carbonylamino)-2-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]benzoate
CID 26062121
N-[2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide
CID 33378211
N-[4-[[(3-amino-2,2-dimethylpropanoyl)amino]methyl]phenyl]furan-2-carboxamide
CID 119700833
N-[4-[[[(E)-2-phenylethenyl]sulfonylamino]methyl]phenyl]furan-2-carboxamide
CID 31112019
ethyl N-[[4-(furan-2-carbonylamino)phenyl]methyl]carbamate
CID 60712061
N-[4-[(3-phenylpropanoylamino)methyl]phenyl]furan-2-carboxamide
CID 42017934

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-[[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide (CID 24618639) is N-[4-[[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide is O=C(/C=C/c1ccc(SC(F)(F)F)cc1)NCc1ccc(NC(=O)c2ccco2)cc1.
What is the InChIKey of N-[4-[[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide?
The InChIKey is FPICCTKMWMXPOR-KPKJPENVSA-N. The full InChI is InChI=1S/C22H17F3N2O3S/c23-22(24,25)31-18-10-5-15(6-11-18)7-12-20(28)26-14-16-3-8-17(9-4-16)27-21(29)19-2-1-13-30-19/h1-13H,14H2,(H,26,28)(H,27,29)/b12-7+.
What are the key properties of N-[4-[[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide?
N-[4-[[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide has a molecular weight of 446.45 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 24618639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).