1-acetyloxyethyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate;2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid

C52H44Cl4F6N4O10 — CID 157057793

IUPAC1-acetyloxyethyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate;2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid
SMILESCC(=O)OC(C)OC(=O)C(Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)cc1)NC(=O)c1c(Cl)cccc1Cl.Cc1cc(C(F)(F)F)c(-c2ccc(CC(NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c(=O)n1C
InChIInChI=1S/C28H25Cl2F3N2O6.C24H19Cl2F3N2O4/c1-14-12-19(28(31,32)33)23(26(38)35(14)4)18-10-8-17(9-11-18)13-22(27(39)41-16(3)40-15(2)36)34-25(37)24-20(29)6-5-7-21(24)30;1-12-10-15(24(27,28)29)19(22(33)31(12)2)14-8-6-13(7-9-14)11-18(23(34)35)30-21(32)20-16(25)4-3-5-17(20)26/h5-12,16,22H,13H2,1-4H3,(H,34,37);3-10,18H,11H2,1-2H3,(H,30,32)(H,34,35)
InChIKeyAAYSULNOSXPGOC-UHFFFAOYSA-N
MW1140.74 g/mol
LogP10.59
Rot. Bonds14

About 1-acetyloxyethyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate;2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid

1-acetyloxyethyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate;2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid (PubChem CID 157057793) has the molecular formula C52H44Cl4F6N4O10 and a molecular weight of 1140.74 g/mol. Its IUPAC name is 1-acetyloxyethyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate;2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid.

Molecular Properties

Compound Name1-acetyloxyethyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate;2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid
PubChem CID157057793
Molecular FormulaC52H44Cl4F6N4O10
Molecular Weight1140.74 g/mol
Exact Mass1138.17
IUPAC Name1-acetyloxyethyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate;2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid
SMILESCC(=O)OC(C)OC(=O)C(Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)cc1)NC(=O)c1c(Cl)cccc1Cl.Cc1cc(C(F)(F)F)c(-c2ccc(CC(NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c(=O)n1C
InChIInChI=1S/C28H25Cl2F3N2O6.C24H19Cl2F3N2O4/c1-14-12-19(28(31,32)33)23(26(38)35(14)4)18-10-8-17(9-11-18)13-22(27(39)41-16(3)40-15(2)36)34-25(37)24-20(29)6-5-7-21(24)30;1-12-10-15(24(27,28)29)19(22(33)31(12)2)14-8-6-13(7-9-14)11-18(23(34)35)30-21(32)20-16(25)4-3-5-17(20)26/h5-12,16,22H,13H2,1-4H3,(H,34,37);3-10,18H,11H2,1-2H3,(H,30,32)(H,34,35)
InChIKeyAAYSULNOSXPGOC-UHFFFAOYSA-N
XLogP10.59
TPSA192.10 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001140.74
LogP ≤ 510.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-acetyloxyethyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate;2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid with MolForge

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Related Compounds

1-acetyloxyethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate
CID 10282026
2-acetyloxyethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate
CID 70142429
2-(diethylamino)ethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate
CID 10145508
3-morpholin-4-ylpropyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate
CID 71552438
2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid
CID 22382039
acetyl (2S)-2-[[2-(aminomethyl)-6-chlorobenzoyl]amino]-3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate
CID 174397978
2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoate
CID 158011512
3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-sulfinylindole-2-carbonyl)amino]propanoic acid
CID 170271431
methyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,3-dimethyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoate
CID 69342795
ethyl (2S)-2-amino-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate
CID 143533686
2-chloro-6-methylbenzoic acid;2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,3-dimethyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoic acid;2-chloro-6-methylbenzoyl chloride
CID 158934518
2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid
CID 10279543

Frequently Asked Questions

What is the IUPAC name of 1-acetyloxyethyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate;2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid?
The IUPAC name of 1-acetyloxyethyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate;2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid (CID 157057793) is 1-acetyloxyethyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate;2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid.
What is the SMILES notation for 1-acetyloxyethyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate;2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid?
The canonical SMILES for 1-acetyloxyethyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate;2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid is CC(=O)OC(C)OC(=O)C(Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)cc1)NC(=O)c1c(Cl)cccc1Cl.Cc1cc(C(F)(F)F)c(-c2ccc(CC(NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c(=O)n1C.
What is the InChIKey of 1-acetyloxyethyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate;2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid?
The InChIKey is AAYSULNOSXPGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2F3N2O6.C24H19Cl2F3N2O4/c1-14-12-19(28(31,32)33)23(26(38)35(14)4)18-10-8-17(9-11-18)13-22(27(39)41-16(3)40-15(2)36)34-25(37)24-20(29)6-5-7-21(24)30;1-12-10-15(24(27,28)29)19(22(33)31(12)2)14-8-6-13(7-9-14)11-18(23(34)35)30-21(32)20-16(25)4-3-5-17(20)26/h5-12,16,22H,13H2,1-4H3,(H,34,37);3-10,18H,11H2,1-2H3,(H,30,32)(H,34,35).
What are the key properties of 1-acetyloxyethyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate;2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid?
1-acetyloxyethyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate;2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid has a molecular weight of 1140.74 g/mol, XLogP of 10.59, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyloxyethyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate;2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid is sourced from PubChem (CID 157057793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).