[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 1H-indazole-3-carboxylate

C18H14F3N3O3 — CID 7956494

IUPAC[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 1H-indazole-3-carboxylate
SMILESC[C@H](OC(=O)c1n[nH]c2ccccc12)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H14F3N3O3/c1-10(16(25)22-12-8-6-11(7-9-12)18(19,20)21)27-17(26)15-13-4-2-3-5-14(13)23-24-15/h2-10H,1H3,(H,22,25)(H,23,24)/t10-/m0/s1
InChIKeyUAEDWXFKJIXJIC-JTQLQIEISA-N
MW377.32 g/mol
LogP3.77
Rot. Bonds4

About [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 1H-indazole-3-carboxylate

[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 1H-indazole-3-carboxylate (PubChem CID 7956494) has the molecular formula C18H14F3N3O3 and a molecular weight of 377.32 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 1H-indazole-3-carboxylate
PubChem CID7956494
Molecular FormulaC18H14F3N3O3
Molecular Weight377.32 g/mol
Exact Mass377.10
IUPAC Name[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 1H-indazole-3-carboxylate
SMILESC[C@H](OC(=O)c1n[nH]c2ccccc12)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H14F3N3O3/c1-10(16(25)22-12-8-6-11(7-9-12)18(19,20)21)27-17(26)15-13-4-2-3-5-14(13)23-24-15/h2-10H,1H3,(H,22,25)(H,23,24)/t10-/m0/s1
InChIKeyUAEDWXFKJIXJIC-JTQLQIEISA-N
XLogP3.77
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-anilino-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 2630767
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 2636114
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 2651718
[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 1H-indazole-3-carboxylate
CID 25356137
[1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 1H-indazole-3-carboxylate
CID 45356093
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 7372567
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(1H-indol-3-yl)acetate
CID 7960233
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8024179
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-fluorobenzoate
CID 7864203
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 7372635
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 2630737
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 2630770

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 1H-indazole-3-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 1H-indazole-3-carboxylate (CID 7956494) is [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 1H-indazole-3-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 1H-indazole-3-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 1H-indazole-3-carboxylate is C[C@H](OC(=O)c1n[nH]c2ccccc12)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 1H-indazole-3-carboxylate?
The InChIKey is UAEDWXFKJIXJIC-JTQLQIEISA-N. The full InChI is InChI=1S/C18H14F3N3O3/c1-10(16(25)22-12-8-6-11(7-9-12)18(19,20)21)27-17(26)15-13-4-2-3-5-14(13)23-24-15/h2-10H,1H3,(H,22,25)(H,23,24)/t10-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 1H-indazole-3-carboxylate?
[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 1H-indazole-3-carboxylate has a molecular weight of 377.32 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 1H-indazole-3-carboxylate is sourced from PubChem (CID 7956494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).