[2-[3-methoxy-4-methyl-N-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]anilino]-2-oxo-1-phenylethyl] acetate

C26H25F3N2O4 — CID 91300435

IUPAC[2-[3-methoxy-4-methyl-N-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]anilino]-2-oxo-1-phenylethyl] acetate
SMILESCOc1cc(N(CCc2ccc(C(F)(F)F)nc2)C(=O)C(OC(C)=O)c2ccccc2)ccc1C
InChIInChI=1S/C26H25F3N2O4/c1-17-9-11-21(15-22(17)34-3)31(14-13-19-10-12-23(30-16-19)26(27,28)29)25(33)24(35-18(2)32)20-7-5-4-6-8-20/h4-12,15-16,24H,13-14H2,1-3H3
InChIKeyMKWUEDDBWVUAQK-UHFFFAOYSA-N
MW486.49 g/mol
LogP5.30
Rot. Bonds8

About [2-[3-methoxy-4-methyl-N-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]anilino]-2-oxo-1-phenylethyl] acetate

[2-[3-methoxy-4-methyl-N-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]anilino]-2-oxo-1-phenylethyl] acetate (PubChem CID 91300435) has the molecular formula C26H25F3N2O4 and a molecular weight of 486.49 g/mol. Its IUPAC name is [2-[3-methoxy-4-methyl-N-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]anilino]-2-oxo-1-phenylethyl] acetate.

Molecular Properties

Compound Name[2-[3-methoxy-4-methyl-N-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]anilino]-2-oxo-1-phenylethyl] acetate
PubChem CID91300435
Molecular FormulaC26H25F3N2O4
Molecular Weight486.49 g/mol
Exact Mass486.18
IUPAC Name[2-[3-methoxy-4-methyl-N-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]anilino]-2-oxo-1-phenylethyl] acetate
SMILESCOc1cc(N(CCc2ccc(C(F)(F)F)nc2)C(=O)C(OC(C)=O)c2ccccc2)ccc1C
InChIInChI=1S/C26H25F3N2O4/c1-17-9-11-21(15-22(17)34-3)31(14-13-19-10-12-23(30-16-19)26(27,28)29)25(33)24(35-18(2)32)20-7-5-4-6-8-20/h4-12,15-16,24H,13-14H2,1-3H3
InChIKeyMKWUEDDBWVUAQK-UHFFFAOYSA-N
XLogP5.30
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.49
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S)-2-[(1-ethyl-3-methylindazol-5-yl)-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-2-oxo-1-phenylethyl] acetate
CID 58007508
N-(3-methoxyphenyl)-2-phenyl-N-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]acetamide
CID 143913122
(2R)-2-[3,4-dimethoxy-N-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]anilino]-N-methyl-2-phenylacetamide
CID 69041629
N-(3,4-dimethylphenyl)-2-(4-fluorophenyl)-N-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]acetamide
CID 143913112
2-amino-N-(1,3-benzodioxol-5-yl)-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;2-amino-N-(3,4-dimethoxyphenyl)-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 158682423
(2S)-N-(3,4-dimethoxyphenyl)-2-methoxy-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;3,4-dimethoxy-N-[2-[4-(10,10,10-trifluorodecyl)phenyl]ethyl]aniline
CID 162143669
(2S,3S)-2-amino-N-(3,4-dimethylphenyl)-2-(4-fluorophenyl)-3-hydroxy-3-phenyl-N'-(5,6,7,8-tetrahydronaphthalen-2-yl)-N,N'-bis[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]butanediamide
CID 87241636
2-amino-N-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 25181697
N-(3,4-dimethoxyphenyl)-2-phenyl-N'-pyridin-3-yl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanediamide
CID 25011804
(2S)-2-amino-N-[2-(3,4-difluorophenyl)ethyl]-N-(3,4-dimethylphenyl)-2-phenylacetamide
CID 25182506
3-[3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-N,N-diethyl-2-phenylbut-3-enamide
CID 70298408
(2S)-2-amino-N-[2-(3,4-difluorophenyl)ethyl]-N-(3,4-dimethylphenyl)-2-phenylacetamide;hydrochloride
CID 68933647

Frequently Asked Questions

What is the IUPAC name of [2-[3-methoxy-4-methyl-N-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]anilino]-2-oxo-1-phenylethyl] acetate?
The IUPAC name of [2-[3-methoxy-4-methyl-N-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]anilino]-2-oxo-1-phenylethyl] acetate (CID 91300435) is [2-[3-methoxy-4-methyl-N-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]anilino]-2-oxo-1-phenylethyl] acetate.
What is the SMILES notation for [2-[3-methoxy-4-methyl-N-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]anilino]-2-oxo-1-phenylethyl] acetate?
The canonical SMILES for [2-[3-methoxy-4-methyl-N-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]anilino]-2-oxo-1-phenylethyl] acetate is COc1cc(N(CCc2ccc(C(F)(F)F)nc2)C(=O)C(OC(C)=O)c2ccccc2)ccc1C.
What is the InChIKey of [2-[3-methoxy-4-methyl-N-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]anilino]-2-oxo-1-phenylethyl] acetate?
The InChIKey is MKWUEDDBWVUAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O4/c1-17-9-11-21(15-22(17)34-3)31(14-13-19-10-12-23(30-16-19)26(27,28)29)25(33)24(35-18(2)32)20-7-5-4-6-8-20/h4-12,15-16,24H,13-14H2,1-3H3.
What are the key properties of [2-[3-methoxy-4-methyl-N-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]anilino]-2-oxo-1-phenylethyl] acetate?
[2-[3-methoxy-4-methyl-N-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]anilino]-2-oxo-1-phenylethyl] acetate has a molecular weight of 486.49 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-methoxy-4-methyl-N-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]anilino]-2-oxo-1-phenylethyl] acetate is sourced from PubChem (CID 91300435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).