[1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1-oxo-3,4-dihydroisochromene-3-carboxylate

C24H23F3N2O6 — CID 42900253

IUPAC[1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1-oxo-3,4-dihydroisochromene-3-carboxylate
SMILESCC(OC(=O)C1Cc2ccccc2C(=O)O1)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C24H23F3N2O6/c1-14(34-23(32)20-12-15-4-2-3-5-17(15)22(31)35-20)21(30)28-18-13-16(24(25,26)27)6-7-19(18)29-8-10-33-11-9-29/h2-7,13-14,20H,8-12H2,1H3,(H,28,30)
InChIKeyILSUWHCKTSUWMH-UHFFFAOYSA-N
MW492.45 g/mol
LogP3.19
Rot. Bonds5

About [1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1-oxo-3,4-dihydroisochromene-3-carboxylate

[1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1-oxo-3,4-dihydroisochromene-3-carboxylate (PubChem CID 42900253) has the molecular formula C24H23F3N2O6 and a molecular weight of 492.45 g/mol. Its IUPAC name is [1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1-oxo-3,4-dihydroisochromene-3-carboxylate.

Molecular Properties

Compound Name[1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1-oxo-3,4-dihydroisochromene-3-carboxylate
PubChem CID42900253
Molecular FormulaC24H23F3N2O6
Molecular Weight492.45 g/mol
Exact Mass492.15
IUPAC Name[1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1-oxo-3,4-dihydroisochromene-3-carboxylate
SMILESCC(OC(=O)C1Cc2ccccc2C(=O)O1)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C24H23F3N2O6/c1-14(34-23(32)20-12-15-4-2-3-5-17(15)22(31)35-20)21(30)28-18-13-16(24(25,26)27)6-7-19(18)29-8-10-33-11-9-29/h2-7,13-14,20H,8-12H2,1H3,(H,28,30)
InChIKeyILSUWHCKTSUWMH-UHFFFAOYSA-N
XLogP3.19
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.45
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 95601720
2-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]butanamide
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[1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 17482453
[1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate
CID 45352001
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2-(2-ethoxyanilino)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide
CID 4880385
(2S)-2-(4-benzylpiperazin-1-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide
CID 30729136
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CID 112781252
(2R)-2-(2,3-dihydro-1H-inden-5-ylamino)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of [1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1-oxo-3,4-dihydroisochromene-3-carboxylate?
The IUPAC name of [1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1-oxo-3,4-dihydroisochromene-3-carboxylate (CID 42900253) is [1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1-oxo-3,4-dihydroisochromene-3-carboxylate.
What is the SMILES notation for [1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1-oxo-3,4-dihydroisochromene-3-carboxylate?
The canonical SMILES for [1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1-oxo-3,4-dihydroisochromene-3-carboxylate is CC(OC(=O)C1Cc2ccccc2C(=O)O1)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1.
What is the InChIKey of [1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1-oxo-3,4-dihydroisochromene-3-carboxylate?
The InChIKey is ILSUWHCKTSUWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O6/c1-14(34-23(32)20-12-15-4-2-3-5-17(15)22(31)35-20)21(30)28-18-13-16(24(25,26)27)6-7-19(18)29-8-10-33-11-9-29/h2-7,13-14,20H,8-12H2,1H3,(H,28,30).
What are the key properties of [1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1-oxo-3,4-dihydroisochromene-3-carboxylate?
[1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1-oxo-3,4-dihydroisochromene-3-carboxylate has a molecular weight of 492.45 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1-oxo-3,4-dihydroisochromene-3-carboxylate is sourced from PubChem (CID 42900253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).