3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide

C23H16ClF3N2O2 — CID 26167994

IUPAC3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C23H16ClF3N2O2/c24-18-10-7-15(8-11-18)9-12-21(30)28-19-5-1-3-16(13-19)22(31)29-20-6-2-4-17(14-20)23(25,26)27/h1-14H,(H,28,30)(H,29,31)/b12-9+
InChIKeyPMKRJNLTGPTWDL-FMIVXFBMSA-N
MW444.84 g/mol
LogP6.26
Rot. Bonds5

About 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide

3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 26167994) has the molecular formula C23H16ClF3N2O2 and a molecular weight of 444.84 g/mol. Its IUPAC name is 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID26167994
Molecular FormulaC23H16ClF3N2O2
Molecular Weight444.84 g/mol
Exact Mass444.09
IUPAC Name3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C23H16ClF3N2O2/c24-18-10-7-15(8-11-18)9-12-21(30)28-19-5-1-3-16(13-19)22(31)29-20-6-2-4-17(14-20)23(25,26)27/h1-14H,(H,28,30)(H,29,31)/b12-9+
InChIKeyPMKRJNLTGPTWDL-FMIVXFBMSA-N
XLogP6.26
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.84
LogP ≤ 56.26
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

(E)-3-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 6005295
(E)-N-(3-acetylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 2679050
N-[3-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide
CID 126224742
N-(3-chloro-4-fluorophenyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]benzamide
CID 26166587
3-[3-(2-hydroxyanilino)-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 155125735
3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide
CID 17197560
3-[(E)-3-[(5-chloropyridin-1-ium-2-yl)amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide;methanesulfonate
CID 155125685
(E)-3-(4-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 17071391
N-[3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 2359720
methyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]benzoate
CID 692491
N-[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]pyridine-3-carboxamide
CID 39678520
3-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 2366241

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 26167994) is 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide is O=C(/C=C/c1ccc(Cl)cc1)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is PMKRJNLTGPTWDL-FMIVXFBMSA-N. The full InChI is InChI=1S/C23H16ClF3N2O2/c24-18-10-7-15(8-11-18)9-12-21(30)28-19-5-1-3-16(13-19)22(31)29-20-6-2-4-17(14-20)23(25,26)27/h1-14H,(H,28,30)(H,29,31)/b12-9+.
What are the key properties of 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 444.84 g/mol, XLogP of 6.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 26167994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).