N-[4-[[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]-2-fluorobenzamide

C23H14F6N2O2 — CID 55765591

IUPACN-[4-[[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]-2-fluorobenzamide
SMILESO=C(/C=C/c1c(F)cccc1F)Nc1ccc(NC(=O)c2ccccc2F)cc1C(F)(F)F
InChIInChI=1S/C23H14F6N2O2/c24-17-6-3-7-18(25)14(17)9-11-21(32)31-20-10-8-13(12-16(20)23(27,28)29)30-22(33)15-4-1-2-5-19(15)26/h1-12H,(H,30,33)(H,31,32)/b11-9+
InChIKeyMXRISVLSFLLWHM-PKNBQFBNSA-N
MW464.37 g/mol
LogP6.03
Rot. Bonds5

About N-[4-[[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]-2-fluorobenzamide

N-[4-[[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]-2-fluorobenzamide (PubChem CID 55765591) has the molecular formula C23H14F6N2O2 and a molecular weight of 464.37 g/mol. Its IUPAC name is N-[4-[[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]-2-fluorobenzamide
PubChem CID55765591
Molecular FormulaC23H14F6N2O2
Molecular Weight464.37 g/mol
Exact Mass464.10
IUPAC NameN-[4-[[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]-2-fluorobenzamide
SMILESO=C(/C=C/c1c(F)cccc1F)Nc1ccc(NC(=O)c2ccccc2F)cc1C(F)(F)F
InChIInChI=1S/C23H14F6N2O2/c24-17-6-3-7-18(25)14(17)9-11-21(32)31-20-10-8-13(12-16(20)23(27,28)29)30-22(33)15-4-1-2-5-19(15)26/h1-12H,(H,30,33)(H,31,32)/b11-9+
InChIKeyMXRISVLSFLLWHM-PKNBQFBNSA-N
XLogP6.03
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.37
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-[4-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]benzamide
CID 55765497
5-bromo-2-fluoro-N-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]benzamide
CID 55765621
N-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-6-methylpyridine-2-carboxamide
CID 55765678
2-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 24583903
N-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide
CID 52638821
N-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-3-methylthiophene-2-carboxamide
CID 55765460
2-fluoro-N-[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]benzamide
CID 90396008
2-fluoro-N-[4-[3-(3-methylphenyl)-2-oxopropyl]-3-(trifluoromethyl)phenyl]benzamide
CID 153093321
2-fluoro-N-[4-[[4-(methylsulfanylmethyl)benzoyl]amino]-3-(trifluoromethyl)phenyl]benzamide
CID 55765716
5-bromo-N-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-3-methylfuran-2-carboxamide
CID 55776772
N-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 55765324
N-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-2-phenyl-1,3-thiazole-5-carboxamide
CID 55765590

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]-2-fluorobenzamide?
The IUPAC name of N-[4-[[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]-2-fluorobenzamide (CID 55765591) is N-[4-[[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-[[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]-2-fluorobenzamide?
The canonical SMILES for N-[4-[[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]-2-fluorobenzamide is O=C(/C=C/c1c(F)cccc1F)Nc1ccc(NC(=O)c2ccccc2F)cc1C(F)(F)F.
What is the InChIKey of N-[4-[[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]-2-fluorobenzamide?
The InChIKey is MXRISVLSFLLWHM-PKNBQFBNSA-N. The full InChI is InChI=1S/C23H14F6N2O2/c24-17-6-3-7-18(25)14(17)9-11-21(32)31-20-10-8-13(12-16(20)23(27,28)29)30-22(33)15-4-1-2-5-19(15)26/h1-12H,(H,30,33)(H,31,32)/b11-9+.
What are the key properties of N-[4-[[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]-2-fluorobenzamide?
N-[4-[[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]-2-fluorobenzamide has a molecular weight of 464.37 g/mol, XLogP of 6.03, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]-2-fluorobenzamide is sourced from PubChem (CID 55765591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).