[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate

C19H17ClF3NO4 — CID 7488652

IUPAC[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
SMILESCOCc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C19H17ClF3NO4/c1-11(28-18(26)13-5-3-12(4-6-13)10-27-2)17(25)24-16-9-14(19(21,22)23)7-8-15(16)20/h3-9,11H,10H2,1-2H3,(H,24,25)/t11-/m0/s1
InChIKeyAYNNSMQNKDVQAL-NSHDSACASA-N
MW415.80 g/mol
LogP4.69
Rot. Bonds6

About [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate

[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate (PubChem CID 7488652) has the molecular formula C19H17ClF3NO4 and a molecular weight of 415.80 g/mol. Its IUPAC name is [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
PubChem CID7488652
Molecular FormulaC19H17ClF3NO4
Molecular Weight415.80 g/mol
Exact Mass415.08
IUPAC Name[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
SMILESCOCc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C19H17ClF3NO4/c1-11(28-18(26)13-5-3-12(4-6-13)10-27-2)17(25)24-16-9-14(19(21,22)23)7-8-15(16)20/h3-9,11H,10H2,1-2H3,(H,24,25)/t11-/m0/s1
InChIKeyAYNNSMQNKDVQAL-NSHDSACASA-N
XLogP4.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.80
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate with MolForge

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Related Compounds

[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 3389681
[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 3412105
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 41000806
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-methylbenzoate
CID 7709638
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7859879
[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 7967501
[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-phenylpropanoate
CID 7654429
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 2358382
methyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]benzoate
CID 54787072
[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-acetamidopropanoate
CID 42898379
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 2380117
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985951

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate?
The IUPAC name of [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate (CID 7488652) is [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate.
What is the SMILES notation for [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate?
The canonical SMILES for [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate is COCc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1.
What is the InChIKey of [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate?
The InChIKey is AYNNSMQNKDVQAL-NSHDSACASA-N. The full InChI is InChI=1S/C19H17ClF3NO4/c1-11(28-18(26)13-5-3-12(4-6-13)10-27-2)17(25)24-16-9-14(19(21,22)23)7-8-15(16)20/h3-9,11H,10H2,1-2H3,(H,24,25)/t11-/m0/s1.
What are the key properties of [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate?
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate has a molecular weight of 415.80 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate is sourced from PubChem (CID 7488652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).