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

C23H25F3N2O6 — CID 17482453

IUPAC[1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1OC
InChIInChI=1S/C23H25F3N2O6/c1-14(34-22(30)15-4-7-19(31-2)20(12-15)32-3)21(29)27-17-13-16(23(24,25)26)5-6-18(17)28-8-10-33-11-9-28/h4-7,12-14H,8-11H2,1-3H3,(H,27,29)
InChIKeyVXYDBVXKLNOQLH-UHFFFAOYSA-N
MW482.46 g/mol
LogP3.74
Rot. Bonds7

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

[1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate (PubChem CID 17482453) has the molecular formula C23H25F3N2O6 and a molecular weight of 482.46 g/mol. Its IUPAC name is [1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
PubChem CID17482453
Molecular FormulaC23H25F3N2O6
Molecular Weight482.46 g/mol
Exact Mass482.17
IUPAC Name[1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1OC
InChIInChI=1S/C23H25F3N2O6/c1-14(34-22(30)15-4-7-19(31-2)20(12-15)32-3)21(29)27-17-13-16(23(24,25)26)5-6-18(17)28-8-10-33-11-9-28/h4-7,12-14H,8-11H2,1-3H3,(H,27,29)
InChIKeyVXYDBVXKLNOQLH-UHFFFAOYSA-N
XLogP3.74
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.46
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 41136844
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 7261645
(2S)-2-(2-methoxyanilino)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide
CID 40973577
4-hydroxy-3-methoxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 993001
(2S)-2-(2,4-dimethoxyanilino)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide
CID 40785642
2-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]butanamide
CID 51331092
[1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate
CID 45352001
2-(4-methylsulfanylphenoxy)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide
CID 78760017
3,4-dimethoxy-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 5299498
4-[3-[hydroxy(oxido)amino]-5-(trifluoromethyl)phenoxy]-3-methoxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 163155640
1-[2-(2-methoxyphenoxy)ethyl]-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea
CID 55695449
N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]acetamide
CID 851473

Frequently Asked Questions

What is the IUPAC name of [1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate?
The IUPAC name of [1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate (CID 17482453) is [1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate?
The canonical SMILES for [1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)OC(C)C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1OC.
What is the InChIKey of [1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate?
The InChIKey is VXYDBVXKLNOQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O6/c1-14(34-22(30)15-4-7-19(31-2)20(12-15)32-3)21(29)27-17-13-16(23(24,25)26)5-6-18(17)28-8-10-33-11-9-28/h4-7,12-14H,8-11H2,1-3H3,(H,27,29).
What are the key properties of [1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate?
[1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate has a molecular weight of 482.46 g/mol, XLogP of 3.74, 7 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] 3,4-dimethoxybenzoate is sourced from PubChem (CID 17482453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).