[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

C18H19Cl2F3N2O4 — CID 40821592

IUPAC[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESC[C@@]1(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)CC1(Cl)Cl
InChIInChI=1S/C18H19Cl2F3N2O4/c1-16(10-17(16,19)20)15(27)29-9-14(26)24-12-8-11(18(21,22)23)2-3-13(12)25-4-6-28-7-5-25/h2-3,8H,4-7,9-10H2,1H3,(H,24,26)/t16-/m0/s1
InChIKeyZOYISVCKUIAMRF-INIZCTEOSA-N
MW455.26 g/mol
LogP3.61
Rot. Bonds5

About [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 40821592) has the molecular formula C18H19Cl2F3N2O4 and a molecular weight of 455.26 g/mol. Its IUPAC name is [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID40821592
Molecular FormulaC18H19Cl2F3N2O4
Molecular Weight455.26 g/mol
Exact Mass454.07
IUPAC Name[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESC[C@@]1(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)CC1(Cl)Cl
InChIInChI=1S/C18H19Cl2F3N2O4/c1-16(10-17(16,19)20)15(27)29-9-14(26)24-12-8-11(18(21,22)23)2-3-13(12)25-4-6-28-7-5-25/h2-3,8H,4-7,9-10H2,1H3,(H,24,26)/t16-/m0/s1
InChIKeyZOYISVCKUIAMRF-INIZCTEOSA-N
XLogP3.61
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.26
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-methoxyacetate
CID 7669566
2-(4-ethoxyphenoxy)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
CID 16546340
2-(4-methylphenoxy)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
CID 2161692
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 3,3-diphenylpropanoate
CID 4831200
N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
CID 17117721
N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-(2,4,6-trimethylphenoxy)acetamide
CID 7892006
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 4855837
2-(4-fluorophenoxy)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
CID 7892012
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-chloro-3-methylphenoxy)acetate
CID 2487812
2-(4-ethylphenoxy)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
CID 3921183
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] naphthalene-1-carboxylate
CID 2437347
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-amino-4-fluorobenzoate
CID 27997827

Frequently Asked Questions

What is the IUPAC name of [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 40821592) is [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is C[C@@]1(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)CC1(Cl)Cl.
What is the InChIKey of [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is ZOYISVCKUIAMRF-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19Cl2F3N2O4/c1-16(10-17(16,19)20)15(27)29-9-14(26)24-12-8-11(18(21,22)23)2-3-13(12)25-4-6-28-7-5-25/h2-3,8H,4-7,9-10H2,1H3,(H,24,26)/t16-/m0/s1.
What are the key properties of [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 455.26 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 40821592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).