methyl 2-[4-[(2,4-dichlorobenzoyl)-ethylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate

C19H16Cl2F3NO4 — CID 2831975

IUPACmethyl 2-[4-[(2,4-dichlorobenzoyl)-ethylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCN(C(=O)c1ccc(Cl)cc1Cl)c1ccc(C(O)(C(=O)OC)C(F)(F)F)cc1
InChIInChI=1S/C19H16Cl2F3NO4/c1-3-25(16(26)14-9-6-12(20)10-15(14)21)13-7-4-11(5-8-13)18(28,17(27)29-2)19(22,23)24/h4-10,28H,3H2,1-2H3
InChIKeyGSRWDPZHEOGKDH-UHFFFAOYSA-N
MW450.24 g/mol
LogP4.58
Rot. Bonds5

About methyl 2-[4-[(2,4-dichlorobenzoyl)-ethylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate

methyl 2-[4-[(2,4-dichlorobenzoyl)-ethylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 2831975) has the molecular formula C19H16Cl2F3NO4 and a molecular weight of 450.24 g/mol. Its IUPAC name is methyl 2-[4-[(2,4-dichlorobenzoyl)-ethylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[4-[(2,4-dichlorobenzoyl)-ethylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID2831975
Molecular FormulaC19H16Cl2F3NO4
Molecular Weight450.24 g/mol
Exact Mass449.04
IUPAC Namemethyl 2-[4-[(2,4-dichlorobenzoyl)-ethylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCN(C(=O)c1ccc(Cl)cc1Cl)c1ccc(C(O)(C(=O)OC)C(F)(F)F)cc1
InChIInChI=1S/C19H16Cl2F3NO4/c1-3-25(16(26)14-9-6-12(20)10-15(14)21)13-7-4-11(5-8-13)18(28,17(27)29-2)19(22,23)24/h4-10,28H,3H2,1-2H3
InChIKeyGSRWDPZHEOGKDH-UHFFFAOYSA-N
XLogP4.58
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.24
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[4-[(2,4-dichlorobenzoyl)-ethylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate with MolForge

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Related Compounds

ethyl (2R)-2-[4-[[(2S)-2-[(2,4-dichlorobenzoyl)amino]-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl]amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 98307516
2-[[4-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)phenyl]-ethylcarbamoyl]benzoic acid
CID 4207543
ethyl (2R)-2-[4-[ethoxycarbonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 2249283
ethyl 2-[4-[ethyl-(4-fluorobenzoyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 3761867
methyl 2-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 45493078
methyl 2-[4-[benzenesulfonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 2829556
N-(4-aminophenyl)-5-chloro-N-ethyl-2-fluorobenzamide
CID 63230338
ethyl 2-(3-chloro-4-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 83411281
ethyl (2R)-2-[4-[ethyl-(2-phenoxyacetyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 7038683
methyl 3,3,3-trifluoro-2-[4-[furan-2-carbonyl(methyl)amino]phenyl]-2-hydroxypropanoate
CID 3746517
methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(thiophene-2-carbonyl)amino]phenyl]propanoate
CID 3108331
N-benzyl-2,4-dichloro-N-[4-[2-oxo-2-(propylamino)ethyl]phenyl]benzamide
CID 46052531

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2,4-dichlorobenzoyl)-ethylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of methyl 2-[4-[(2,4-dichlorobenzoyl)-ethylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate (CID 2831975) is methyl 2-[4-[(2,4-dichlorobenzoyl)-ethylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for methyl 2-[4-[(2,4-dichlorobenzoyl)-ethylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for methyl 2-[4-[(2,4-dichlorobenzoyl)-ethylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate is CCN(C(=O)c1ccc(Cl)cc1Cl)c1ccc(C(O)(C(=O)OC)C(F)(F)F)cc1.
What is the InChIKey of methyl 2-[4-[(2,4-dichlorobenzoyl)-ethylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is GSRWDPZHEOGKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2F3NO4/c1-3-25(16(26)14-9-6-12(20)10-15(14)21)13-7-4-11(5-8-13)18(28,17(27)29-2)19(22,23)24/h4-10,28H,3H2,1-2H3.
What are the key properties of methyl 2-[4-[(2,4-dichlorobenzoyl)-ethylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
methyl 2-[4-[(2,4-dichlorobenzoyl)-ethylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 450.24 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2,4-dichlorobenzoyl)-ethylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 2831975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).