[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate

C18H21ClF3N3O3 — CID 52988970

IUPAC[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate
SMILESCC(OC(=O)C1NNC2CCCCC21)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C18H21ClF3N3O3/c1-9(28-17(27)15-11-4-2-3-5-13(11)24-25-15)16(26)23-14-8-10(18(20,21)22)6-7-12(14)19/h6-9,11,13,15,24-25H,2-5H2,1H3,(H,23,26)
InChIKeyJUXGYDXBEJMHTC-UHFFFAOYSA-N
MW419.83 g/mol
LogP3.26
Rot. Bonds4

About [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate

[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate (PubChem CID 52988970) has the molecular formula C18H21ClF3N3O3 and a molecular weight of 419.83 g/mol. Its IUPAC name is [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate
PubChem CID52988970
Molecular FormulaC18H21ClF3N3O3
Molecular Weight419.83 g/mol
Exact Mass419.12
IUPAC Name[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate
SMILESCC(OC(=O)C1NNC2CCCCC21)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C18H21ClF3N3O3/c1-9(28-17(27)15-11-4-2-3-5-13(11)24-25-15)16(26)23-14-8-10(18(20,21)22)6-7-12(14)19/h6-9,11,13,15,24-25H,2-5H2,1H3,(H,23,26)
InChIKeyJUXGYDXBEJMHTC-UHFFFAOYSA-N
XLogP3.26
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.83
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate with MolForge

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Related Compounds

[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate
CID 52976180
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 2358382
[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)propanoate
CID 3275818
(2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 2396545
[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] 2-methylbenzoate
CID 7709638
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenoxypropanamide
CID 3259116
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-methylphenoxy)propanamide
CID 1019991
[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 3389681
[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-phenylpropanoate
CID 7654429
[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
CID 5073487
[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-phenoxyacetate
CID 7696603

Frequently Asked Questions

What is the IUPAC name of [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate?
The IUPAC name of [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate (CID 52988970) is [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate.
What is the SMILES notation for [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate?
The canonical SMILES for [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate is CC(OC(=O)C1NNC2CCCCC21)C(=O)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate?
The InChIKey is JUXGYDXBEJMHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF3N3O3/c1-9(28-17(27)15-11-4-2-3-5-13(11)24-25-15)16(26)23-14-8-10(18(20,21)22)6-7-12(14)19/h6-9,11,13,15,24-25H,2-5H2,1H3,(H,23,26).
What are the key properties of [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate?
[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate has a molecular weight of 419.83 g/mol, XLogP of 3.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate is sourced from PubChem (CID 52988970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).