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

C20H25F3N2O6S — CID 45352001

IUPAC[1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate
SMILESCC(OC(=O)CC1CCS(=O)(=O)C1)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C20H25F3N2O6S/c1-13(31-18(26)10-14-4-9-32(28,29)12-14)19(27)24-16-11-15(20(21,22)23)2-3-17(16)25-5-7-30-8-6-25/h2-3,11,13-14H,4-10,12H2,1H3,(H,24,27)
InChIKeyYKNWGUGQTCRZET-UHFFFAOYSA-N
MW478.49 g/mol
LogP2.24
Rot. Bonds6

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

[1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate (PubChem CID 45352001) has the molecular formula C20H25F3N2O6S and a molecular weight of 478.49 g/mol. Its IUPAC name is [1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate.

Molecular Properties

Compound Name[1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate
PubChem CID45352001
Molecular FormulaC20H25F3N2O6S
Molecular Weight478.49 g/mol
Exact Mass478.14
IUPAC Name[1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate
SMILESCC(OC(=O)CC1CCS(=O)(=O)C1)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C20H25F3N2O6S/c1-13(31-18(26)10-14-4-9-32(28,29)12-14)19(27)24-16-11-15(20(21,22)23)2-3-17(16)25-5-7-30-8-6-25/h2-3,11,13-14H,4-10,12H2,1H3,(H,24,27)
InChIKeyYKNWGUGQTCRZET-UHFFFAOYSA-N
XLogP2.24
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.49
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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] 3,4-dimethoxybenzoate
CID 17482453
2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
CID 30634484
2-(4-methylsulfanylphenoxy)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide
CID 78760017
[1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1-oxo-3,4-dihydroisochromene-3-carboxylate
CID 42900253
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate
CID 43018025
[(2R)-1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 41136844
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide
CID 4676497
2-butylsulfanyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide
CID 112781252
1-tert-butyl-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea
CID 78786583
(2S)-2-(2,4-dimethoxyanilino)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide
CID 40785642
(2S)-2-(2-methoxyanilino)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide
CID 40973577

Frequently Asked Questions

What is the IUPAC name of [1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate?
The IUPAC name of [1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate (CID 45352001) is [1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate.
What is the SMILES notation for [1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate?
The canonical SMILES for [1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate is CC(OC(=O)CC1CCS(=O)(=O)C1)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] 2-(1,1-dioxothiolan-3-yl)acetate?
The InChIKey is YKNWGUGQTCRZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2O6S/c1-13(31-18(26)10-14-4-9-32(28,29)12-14)19(27)24-16-11-15(20(21,22)23)2-3-17(16)25-5-7-30-8-6-25/h2-3,11,13-14H,4-10,12H2,1H3,(H,24,27).
What are the key properties of [1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate?
[1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate has a molecular weight of 478.49 g/mol, XLogP of 2.24, 6 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] 2-(1,1-dioxothiolan-3-yl)acetate is sourced from PubChem (CID 45352001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).