[(Z)-2-chloro-4-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-5-(methylamino)-5-oxo-1-phenylpent-1-en-3-yl] N,N-dimethylcarbamate

C23H22ClF4N3O4 — CID 59432163

IUPAC[(Z)-2-chloro-4-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-5-(methylamino)-5-oxo-1-phenylpent-1-en-3-yl] N,N-dimethylcarbamate
SMILESCNC(=O)C(NC(=O)c1ccc(F)cc1C(F)(F)F)C(OC(=O)N(C)C)/C(Cl)=C/c1ccccc1
InChIInChI=1S/C23H22ClF4N3O4/c1-29-21(33)18(30-20(32)15-10-9-14(25)12-16(15)23(26,27)28)19(35-22(34)31(2)3)17(24)11-13-7-5-4-6-8-13/h4-12,18-19H,1-3H3,(H,29,33)(H,30,32)/b17-11-
InChIKeyKJJAPCAMTHYSRD-BOPFTXTBSA-N
MW515.89 g/mol
LogP4.04
Rot. Bonds7

About [(Z)-2-chloro-4-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-5-(methylamino)-5-oxo-1-phenylpent-1-en-3-yl] N,N-dimethylcarbamate

[(Z)-2-chloro-4-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-5-(methylamino)-5-oxo-1-phenylpent-1-en-3-yl] N,N-dimethylcarbamate (PubChem CID 59432163) has the molecular formula C23H22ClF4N3O4 and a molecular weight of 515.89 g/mol. Its IUPAC name is [(Z)-2-chloro-4-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-5-(methylamino)-5-oxo-1-phenylpent-1-en-3-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[(Z)-2-chloro-4-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-5-(methylamino)-5-oxo-1-phenylpent-1-en-3-yl] N,N-dimethylcarbamate
PubChem CID59432163
Molecular FormulaC23H22ClF4N3O4
Molecular Weight515.89 g/mol
Exact Mass515.12
IUPAC Name[(Z)-2-chloro-4-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-5-(methylamino)-5-oxo-1-phenylpent-1-en-3-yl] N,N-dimethylcarbamate
SMILESCNC(=O)C(NC(=O)c1ccc(F)cc1C(F)(F)F)C(OC(=O)N(C)C)/C(Cl)=C/c1ccccc1
InChIInChI=1S/C23H22ClF4N3O4/c1-29-21(33)18(30-20(32)15-10-9-14(25)12-16(15)23(26,27)28)19(35-22(34)31(2)3)17(24)11-13-7-5-4-6-8-13/h4-12,18-19H,1-3H3,(H,29,33)(H,30,32)/b17-11-
InChIKeyKJJAPCAMTHYSRD-BOPFTXTBSA-N
XLogP4.04
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.89
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-(methylamino)-3-oxo-1-thiophen-2-ylpropyl] N,N-dimethylcarbamate
CID 11525462
[1-(3-fluoro-2-methylphenyl)-2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-(methylamino)-3-oxopropyl] N,N-dimethylcarbamate
CID 67356337
[2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-(methylamino)-1-(2-methylphenyl)-3-oxopropyl] N-methyl-N-phenylcarbamate
CID 58899083
N-[3,4-dihydroxy-1-(methylamino)-1-oxobutan-2-yl]-4-fluoro-2-(trifluoromethyl)benzamide
CID 59432149
4-fluoro-N-[1-hydroxy-3-(methylamino)-3-oxo-1-pyridin-3-ylpropan-2-yl]-2-(trifluoromethyl)benzamide
CID 59718431
4-fluoro-N-[1-(2-hydroxy-1H-indol-3-yl)-1,3-bis(methylamino)-3-oxopropan-2-yl]-2-(trifluoromethyl)benzamide
CID 16723107
2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3,4-dihydroxybutanoic acid
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heptadecyl 2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739565
4-Fluoro-2-(trifluoromethyl)benzoic acid, sodium salt
CID 178187701
2-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]propanoic acid
CID 119358734
2-chloro-1-[4-fluoro-2-(trifluoromethyl)phenyl]propan-1-one
CID 134619728
N-[3-methyl-1-(methylamino)-3-[2-methyl-4-(methylamino)-4-oxo-3-[[2-(trifluoromethyl)benzoyl]amino]butan-2-yl]oxy-1-oxobutan-2-yl]-2-(trifluoromethyl)benzamide
CID 142762376

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-chloro-4-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-5-(methylamino)-5-oxo-1-phenylpent-1-en-3-yl] N,N-dimethylcarbamate?
The IUPAC name of [(Z)-2-chloro-4-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-5-(methylamino)-5-oxo-1-phenylpent-1-en-3-yl] N,N-dimethylcarbamate (CID 59432163) is [(Z)-2-chloro-4-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-5-(methylamino)-5-oxo-1-phenylpent-1-en-3-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [(Z)-2-chloro-4-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-5-(methylamino)-5-oxo-1-phenylpent-1-en-3-yl] N,N-dimethylcarbamate?
The canonical SMILES for [(Z)-2-chloro-4-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-5-(methylamino)-5-oxo-1-phenylpent-1-en-3-yl] N,N-dimethylcarbamate is CNC(=O)C(NC(=O)c1ccc(F)cc1C(F)(F)F)C(OC(=O)N(C)C)/C(Cl)=C/c1ccccc1.
What is the InChIKey of [(Z)-2-chloro-4-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-5-(methylamino)-5-oxo-1-phenylpent-1-en-3-yl] N,N-dimethylcarbamate?
The InChIKey is KJJAPCAMTHYSRD-BOPFTXTBSA-N. The full InChI is InChI=1S/C23H22ClF4N3O4/c1-29-21(33)18(30-20(32)15-10-9-14(25)12-16(15)23(26,27)28)19(35-22(34)31(2)3)17(24)11-13-7-5-4-6-8-13/h4-12,18-19H,1-3H3,(H,29,33)(H,30,32)/b17-11-.
What are the key properties of [(Z)-2-chloro-4-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-5-(methylamino)-5-oxo-1-phenylpent-1-en-3-yl] N,N-dimethylcarbamate?
[(Z)-2-chloro-4-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-5-(methylamino)-5-oxo-1-phenylpent-1-en-3-yl] N,N-dimethylcarbamate has a molecular weight of 515.89 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-chloro-4-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-5-(methylamino)-5-oxo-1-phenylpent-1-en-3-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 59432163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).