N-[(Z)-3-[2-chloro-4-(trifluoromethyl)anilino]-1-diethoxyphosphoryl-3-oxo-1-phenylprop-1-en-2-yl]benzamide

C27H25ClF3N2O5P — CID 6185614

IUPACN-[(Z)-3-[2-chloro-4-(trifluoromethyl)anilino]-1-diethoxyphosphoryl-3-oxo-1-phenylprop-1-en-2-yl]benzamide
SMILESCCOP(=O)(OCC)/C(=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(C(F)(F)F)cc1Cl)c1ccccc1
InChIInChI=1S/C27H25ClF3N2O5P/c1-3-37-39(36,38-4-2)24(18-11-7-5-8-12-18)23(33-25(34)19-13-9-6-10-14-19)26(35)32-22-16-15-20(17-21(22)28)27(29,30)31/h5-17H,3-4H2,1-2H3,(H,32,35)(H,33,34)/b24-23-
InChIKeyMAFQICLGYKSIAM-VHXPQNKSSA-N
MW580.93 g/mol
LogP7.36
Rot. Bonds10

About N-[(Z)-3-[2-chloro-4-(trifluoromethyl)anilino]-1-diethoxyphosphoryl-3-oxo-1-phenylprop-1-en-2-yl]benzamide

N-[(Z)-3-[2-chloro-4-(trifluoromethyl)anilino]-1-diethoxyphosphoryl-3-oxo-1-phenylprop-1-en-2-yl]benzamide (PubChem CID 6185614) has the molecular formula C27H25ClF3N2O5P and a molecular weight of 580.93 g/mol. Its IUPAC name is N-[(Z)-3-[2-chloro-4-(trifluoromethyl)anilino]-1-diethoxyphosphoryl-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[2-chloro-4-(trifluoromethyl)anilino]-1-diethoxyphosphoryl-3-oxo-1-phenylprop-1-en-2-yl]benzamide
PubChem CID6185614
Molecular FormulaC27H25ClF3N2O5P
Molecular Weight580.93 g/mol
Exact Mass580.11
IUPAC NameN-[(Z)-3-[2-chloro-4-(trifluoromethyl)anilino]-1-diethoxyphosphoryl-3-oxo-1-phenylprop-1-en-2-yl]benzamide
SMILESCCOP(=O)(OCC)/C(=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(C(F)(F)F)cc1Cl)c1ccccc1
InChIInChI=1S/C27H25ClF3N2O5P/c1-3-37-39(36,38-4-2)24(18-11-7-5-8-12-18)23(33-25(34)19-13-9-6-10-14-19)26(35)32-22-16-15-20(17-21(22)28)27(29,30)31/h5-17H,3-4H2,1-2H3,(H,32,35)(H,33,34)/b24-23-
InChIKeyMAFQICLGYKSIAM-VHXPQNKSSA-N
XLogP7.36
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.93
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17100502
N-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethylbenzamide
CID 17102278
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-phenylacetamide
CID 17102273
ethyl 3-chloro-4-[[3-(trifluoromethyl)benzoyl]amino]benzoate
CID 56632233
ethyl 4-benzamido-3-chlorobenzoate
CID 28634288
N-[2-chloro-4-(trifluoromethyl)phenyl]-4-propan-2-ylbenzamide
CID 17102264
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-iodoacetamide
CID 166140537
(Z)-2-benzamido-3-[ethoxy(phenyl)phosphoryl]-3-phenylprop-2-enoic acid
CID 2053046
2-amino-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
CID 43707397
2-chloro-N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]acetamide
CID 63669317
N-(4-benzamido-2,5-diethoxyphenyl)-3-(trifluoromethyl)benzamide
CID 2128081
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-(2,5-dimethylphenoxy)acetamide
CID 8909162

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[2-chloro-4-(trifluoromethyl)anilino]-1-diethoxyphosphoryl-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[2-chloro-4-(trifluoromethyl)anilino]-1-diethoxyphosphoryl-3-oxo-1-phenylprop-1-en-2-yl]benzamide (CID 6185614) is N-[(Z)-3-[2-chloro-4-(trifluoromethyl)anilino]-1-diethoxyphosphoryl-3-oxo-1-phenylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[2-chloro-4-(trifluoromethyl)anilino]-1-diethoxyphosphoryl-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[2-chloro-4-(trifluoromethyl)anilino]-1-diethoxyphosphoryl-3-oxo-1-phenylprop-1-en-2-yl]benzamide is CCOP(=O)(OCC)/C(=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(C(F)(F)F)cc1Cl)c1ccccc1.
What is the InChIKey of N-[(Z)-3-[2-chloro-4-(trifluoromethyl)anilino]-1-diethoxyphosphoryl-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The InChIKey is MAFQICLGYKSIAM-VHXPQNKSSA-N. The full InChI is InChI=1S/C27H25ClF3N2O5P/c1-3-37-39(36,38-4-2)24(18-11-7-5-8-12-18)23(33-25(34)19-13-9-6-10-14-19)26(35)32-22-16-15-20(17-21(22)28)27(29,30)31/h5-17H,3-4H2,1-2H3,(H,32,35)(H,33,34)/b24-23-.
What are the key properties of N-[(Z)-3-[2-chloro-4-(trifluoromethyl)anilino]-1-diethoxyphosphoryl-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
N-[(Z)-3-[2-chloro-4-(trifluoromethyl)anilino]-1-diethoxyphosphoryl-3-oxo-1-phenylprop-1-en-2-yl]benzamide has a molecular weight of 580.93 g/mol, XLogP of 7.36, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[2-chloro-4-(trifluoromethyl)anilino]-1-diethoxyphosphoryl-3-oxo-1-phenylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 6185614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).