N-[4-[(E)-3-[2-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoyl]phenyl]prop-2-enamide

C25H18F3NO2 — CID 175132490

IUPACN-[4-[(E)-3-[2-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)/C=C/c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H18F3NO2/c1-2-24(31)29-21-14-9-19(10-15-21)23(30)16-11-17-5-3-4-6-22(17)18-7-12-20(13-8-18)25(26,27)28/h2-16H,1H2,(H,29,31)/b16-11+
InChIKeyINDCBICHOVXTMA-LFIBNONCSA-N
MW421.42 g/mol
LogP6.39
Rot. Bonds6

About N-[4-[(E)-3-[2-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoyl]phenyl]prop-2-enamide

N-[4-[(E)-3-[2-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoyl]phenyl]prop-2-enamide (PubChem CID 175132490) has the molecular formula C25H18F3NO2 and a molecular weight of 421.42 g/mol. Its IUPAC name is N-[4-[(E)-3-[2-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(E)-3-[2-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoyl]phenyl]prop-2-enamide
PubChem CID175132490
Molecular FormulaC25H18F3NO2
Molecular Weight421.42 g/mol
Exact Mass421.13
IUPAC NameN-[4-[(E)-3-[2-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)/C=C/c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H18F3NO2/c1-2-24(31)29-21-14-9-19(10-15-21)23(30)16-11-17-5-3-4-6-22(17)18-7-12-20(13-8-18)25(26,27)28/h2-16H,1H2,(H,29,31)/b16-11+
InChIKeyINDCBICHOVXTMA-LFIBNONCSA-N
XLogP6.39
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.42
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(E)-3-naphthalen-1-ylprop-2-enoyl]phenyl]prop-2-enamide
CID 101136088
N-[4-[3-(2,6-difluorophenyl)prop-2-enoyl]phenyl]prop-2-enamide
CID 175356553
N-[4-[3-(2,4-dichlorophenyl)prop-2-enoyl]phenyl]prop-2-enamide
CID 175134350
(E)-3-(2-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 2684287
(Z)-3-[2-(4-acetamidophenyl)phenyl]prop-2-enoic acid
CID 175439123
N-[4-(pyrrolidine-1-carbonyl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 24657539
(E)-3-(2,6-difluorophenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 121234286
N-phenylprop-2-enamide;2-phenylprop-2-enamide
CID 159638703
2,2,2-trifluoro-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]acetamide
CID 163752454
(E)-1-(4-tert-butylphenyl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 7967097
N-[3-(phenylcarbamoyl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 70143092
1-[(E)-2-(2-bromophenyl)ethenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 108905244

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-[2-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[(E)-3-[2-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoyl]phenyl]prop-2-enamide (CID 175132490) is N-[4-[(E)-3-[2-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[(E)-3-[2-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[(E)-3-[2-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)/C=C/c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N-[4-[(E)-3-[2-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoyl]phenyl]prop-2-enamide?
The InChIKey is INDCBICHOVXTMA-LFIBNONCSA-N. The full InChI is InChI=1S/C25H18F3NO2/c1-2-24(31)29-21-14-9-19(10-15-21)23(30)16-11-17-5-3-4-6-22(17)18-7-12-20(13-8-18)25(26,27)28/h2-16H,1H2,(H,29,31)/b16-11+.
What are the key properties of N-[4-[(E)-3-[2-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoyl]phenyl]prop-2-enamide?
N-[4-[(E)-3-[2-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoyl]phenyl]prop-2-enamide has a molecular weight of 421.42 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-[2-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoyl]phenyl]prop-2-enamide is sourced from PubChem (CID 175132490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).