2-[2-methoxy-4-[5,5,5-trifluoro-4-[6-[4-fluoro-3-(1-fluoroethyl)phenyl]-5-methoxy-2-pyridinyl]-4-hydroxypentanoyl]phenoxy]acetamide

C112H108F20N8O24 — CID 161416029

IUPAC2-[2-methoxy-4-[5,5,5-trifluoro-4-[6-[4-fluoro-3-(1-fluoroethyl)phenyl]-5-methoxy-2-pyridinyl]-4-hydroxypentanoyl]phenoxy]acetamide
SMILESCOc1cc(C(=O)CCC(O)(c2ccc(OC)c(-c3ccc(F)c(C(C)F)c3)n2)C(F)(F)F)ccc1OCC(N)=O.COc1cc(C(=O)CCC(O)(c2ccc(OC)c(-c3ccc(F)c(C(C)F)c3)n2)C(F)(F)F)ccc1OCC(N)=O.COc1cc(C(=O)CCC(O)(c2ccc(OC)c(-c3ccc(F)c(C(C)F)c3)n2)C(F)(F)F)ccc1OCC(N)=O.COc1cc(C(=O)CCC(O)(c2ccc(OC)c(-c3ccc(F)c(C(C)F)c3)n2)C(F)(F)F)ccc1OCC(N)=O
InChIInChI=1S/4C28H27F5N2O6/c4*1-15(29)18-12-17(4-6-19(18)30)26-22(39-2)8-9-24(35-26)27(38,28(31,32)33)11-10-20(36)16-5-7-21(23(13-16)40-3)41-14-25(34)37/h4*4-9,12-13,15,38H,10-11,14H2,1-3H3,(H2,34,37)
InChIKeyVWCFFBIIEHRDAQ-UHFFFAOYSA-N
MW2330.09 g/mol
LogP20.85
Rot. Bonds48

About 2-[2-methoxy-4-[5,5,5-trifluoro-4-[6-[4-fluoro-3-(1-fluoroethyl)phenyl]-5-methoxy-2-pyridinyl]-4-hydroxypentanoyl]phenoxy]acetamide

2-[2-methoxy-4-[5,5,5-trifluoro-4-[6-[4-fluoro-3-(1-fluoroethyl)phenyl]-5-methoxy-2-pyridinyl]-4-hydroxypentanoyl]phenoxy]acetamide (PubChem CID 161416029) has the molecular formula C112H108F20N8O24 and a molecular weight of 2330.09 g/mol. Its IUPAC name is 2-[2-methoxy-4-[5,5,5-trifluoro-4-[6-[4-fluoro-3-(1-fluoroethyl)phenyl]-5-methoxy-2-pyridinyl]-4-hydroxypentanoyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[2-methoxy-4-[5,5,5-trifluoro-4-[6-[4-fluoro-3-(1-fluoroethyl)phenyl]-5-methoxy-2-pyridinyl]-4-hydroxypentanoyl]phenoxy]acetamide
PubChem CID161416029
Molecular FormulaC112H108F20N8O24
Molecular Weight2330.09 g/mol
Exact Mass2328.72
IUPAC Name2-[2-methoxy-4-[5,5,5-trifluoro-4-[6-[4-fluoro-3-(1-fluoroethyl)phenyl]-5-methoxy-2-pyridinyl]-4-hydroxypentanoyl]phenoxy]acetamide
SMILESCOc1cc(C(=O)CCC(O)(c2ccc(OC)c(-c3ccc(F)c(C(C)F)c3)n2)C(F)(F)F)ccc1OCC(N)=O.COc1cc(C(=O)CCC(O)(c2ccc(OC)c(-c3ccc(F)c(C(C)F)c3)n2)C(F)(F)F)ccc1OCC(N)=O.COc1cc(C(=O)CCC(O)(c2ccc(OC)c(-c3ccc(F)c(C(C)F)c3)n2)C(F)(F)F)ccc1OCC(N)=O.COc1cc(C(=O)CCC(O)(c2ccc(OC)c(-c3ccc(F)c(C(C)F)c3)n2)C(F)(F)F)ccc1OCC(N)=O
InChIInChI=1S/4C28H27F5N2O6/c4*1-15(29)18-12-17(4-6-19(18)30)26-22(39-2)8-9-24(35-26)27(38,28(31,32)33)11-10-20(36)16-5-7-21(23(13-16)40-3)41-14-25(34)37/h4*4-9,12-13,15,38H,10-11,14H2,1-3H3,(H2,34,37)
InChIKeyVWCFFBIIEHRDAQ-UHFFFAOYSA-N
XLogP20.85
TPSA483.88 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds48
Heavy Atoms164
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002330.09
LogP ≤ 520.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

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Related Compounds

4-(2-amino-2-oxoethoxy)-N-[2-[6-(3-ethyl-4-fluorophenyl)-5-methoxypyridin-2-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxybenzamide
CID 117936913
4-(2-amino-2-oxoethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-[4-fluoro-3-(1-fluoroethyl)phenyl]-5-methoxypyridin-2-yl]-2-hydroxypropyl]benzamide
CID 117936914
4-(2-amino-2-oxoethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluoro-3-propan-2-ylphenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]benzamide
CID 134323392
4-(2-amino-2-oxoethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-[4-fluoro-3-[(1R)-1-fluoroethyl]phenyl]-5-methoxypyridin-2-yl]-2-hydroxypropyl]benzamide
CID 134323602
4-(2-amino-2-oxoethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-[4-fluoro-3-(1-fluoropropan-2-yl)phenyl]-5-methoxy-2-pyridinyl]-2-hydroxypropyl]benzamide;ethane
CID 144796031
4-(2-amino-2-oxoethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]benzamide;ethane
CID 144796207
1-[4-(2,2-Difluoroethoxy)-3-methoxyphenyl]-4-[6-(4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentan-1-one
CID 148277969
2-[4-[4-[4-(2-Aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetic acid;4-[4-(2-aminopropan-2-yl)-6-(4-methylphenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one;4-[4-[2-(cyclobutylamino)propan-2-yl]-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-[6-(4-fluoro-3-methylphenyl)-4-[2-(oxetan-3-ylamino)propan-2-yl]-2-pyridinyl]-4-hydroxypentan-1-one;1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-[6-(4-fluoro-3-methylphenyl)-4-piperidin-4-yl-2-pyridinyl]-4-hydroxypentan-1-one
CID 157131388
4-[4-(1-amino-2-methylpropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pentan-1-one;benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;2-[4-[4-cyclopropyl-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxybutanoyl]-2-methoxyphenoxy]acetamide;1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[4-[2-(dimethylamino)propan-2-yl]-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentan-1-one;2-[2-methoxy-4-[5,5,5-trifluoro-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentanoyl]phenoxy]-N-methylacetamide
CID 157281477
1-(4-Cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-[8-(4-fluoro-3-methylphenyl)-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl]-4-hydroxypentan-1-one;1-[4-(2,2-difluoroethoxy)-3-methoxyphenyl]-4-hydroxy-4-[5-methoxy-6-(4-methylphenyl)-2-pyridinyl]pentan-1-one;4-fluoro-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-1-[4-(2-hydroxypropoxy)-3-methoxyphenyl]pentan-1-one;2-[4-[4-fluoro-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]pentanoyl]-2-methoxyphenoxy]acetamide;3-[4-[4-fluoro-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]pentanoyl]-2-methoxyphenoxy]pyrrolidin-2-one;3-[2-methoxy-4-[5,5,5-trifluoro-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentanoyl]phenoxy]piperidin-2-one;5,5,5-trifluoro-4-[8-(4-fluoro-3-methylphenyl)-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl]-4-hydroxy-1-[4-(2-hydroxypropoxy)-3-methoxyphenyl]pentan-1-one
CID 157297350
4-[4-(aminomethyl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-1-[4-(2,2-difluorocyclopropyl)oxy-3-methoxyphenyl]-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-1-(4-ethoxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-1-[4-(3-fluorocyclobutyl)oxy-3-methoxyphenyl]-4-hydroxypentan-1-one;2-[4-[4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;N-[2-[2-[5-(4-cyclopropyloxy-3-methoxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]acetamide
CID 157400253
4-[4-amino-8-(4-fluorophenyl)-4-methyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;4-(8-chloro-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl)-5,5,5-trifluoro-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;5,5,5-trifluoro-4-[8-(4-fluorophenyl)-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one
CID 157407697

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[5,5,5-trifluoro-4-[6-[4-fluoro-3-(1-fluoroethyl)phenyl]-5-methoxy-2-pyridinyl]-4-hydroxypentanoyl]phenoxy]acetamide?
The IUPAC name of 2-[2-methoxy-4-[5,5,5-trifluoro-4-[6-[4-fluoro-3-(1-fluoroethyl)phenyl]-5-methoxy-2-pyridinyl]-4-hydroxypentanoyl]phenoxy]acetamide (CID 161416029) is 2-[2-methoxy-4-[5,5,5-trifluoro-4-[6-[4-fluoro-3-(1-fluoroethyl)phenyl]-5-methoxy-2-pyridinyl]-4-hydroxypentanoyl]phenoxy]acetamide.
What is the SMILES notation for 2-[2-methoxy-4-[5,5,5-trifluoro-4-[6-[4-fluoro-3-(1-fluoroethyl)phenyl]-5-methoxy-2-pyridinyl]-4-hydroxypentanoyl]phenoxy]acetamide?
The canonical SMILES for 2-[2-methoxy-4-[5,5,5-trifluoro-4-[6-[4-fluoro-3-(1-fluoroethyl)phenyl]-5-methoxy-2-pyridinyl]-4-hydroxypentanoyl]phenoxy]acetamide is COc1cc(C(=O)CCC(O)(c2ccc(OC)c(-c3ccc(F)c(C(C)F)c3)n2)C(F)(F)F)ccc1OCC(N)=O.COc1cc(C(=O)CCC(O)(c2ccc(OC)c(-c3ccc(F)c(C(C)F)c3)n2)C(F)(F)F)ccc1OCC(N)=O.COc1cc(C(=O)CCC(O)(c2ccc(OC)c(-c3ccc(F)c(C(C)F)c3)n2)C(F)(F)F)ccc1OCC(N)=O.COc1cc(C(=O)CCC(O)(c2ccc(OC)c(-c3ccc(F)c(C(C)F)c3)n2)C(F)(F)F)ccc1OCC(N)=O.
What is the InChIKey of 2-[2-methoxy-4-[5,5,5-trifluoro-4-[6-[4-fluoro-3-(1-fluoroethyl)phenyl]-5-methoxy-2-pyridinyl]-4-hydroxypentanoyl]phenoxy]acetamide?
The InChIKey is VWCFFBIIEHRDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C28H27F5N2O6/c4*1-15(29)18-12-17(4-6-19(18)30)26-22(39-2)8-9-24(35-26)27(38,28(31,32)33)11-10-20(36)16-5-7-21(23(13-16)40-3)41-14-25(34)37/h4*4-9,12-13,15,38H,10-11,14H2,1-3H3,(H2,34,37).
What are the key properties of 2-[2-methoxy-4-[5,5,5-trifluoro-4-[6-[4-fluoro-3-(1-fluoroethyl)phenyl]-5-methoxy-2-pyridinyl]-4-hydroxypentanoyl]phenoxy]acetamide?
2-[2-methoxy-4-[5,5,5-trifluoro-4-[6-[4-fluoro-3-(1-fluoroethyl)phenyl]-5-methoxy-2-pyridinyl]-4-hydroxypentanoyl]phenoxy]acetamide has a molecular weight of 2330.09 g/mol, XLogP of 20.85, 48 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[5,5,5-trifluoro-4-[6-[4-fluoro-3-(1-fluoroethyl)phenyl]-5-methoxy-2-pyridinyl]-4-hydroxypentanoyl]phenoxy]acetamide is sourced from PubChem (CID 161416029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).