1-[5-[3-[2-chloro-3-[2-[2-chloro-3-[4-fluoro-3-(hydroxymethyl)-2-[3-[2-[2-methoxy-3-(6-methyl-3-pyridinyl)phenyl]-6-methyl-3-pyridinyl]-2-(trifluoromethoxy)phenyl]phenyl]phenyl]-4-fluoro-3-hydroxyphenyl]phenyl]-6-(2-chlorophenyl)-2-(1-hydroxyethyl)-4-pyridinyl]-2-pyridinyl]ethanone

C71H50Cl3F5N4O6 — CID 173380975

IUPAC1-[5-[3-[2-chloro-3-[2-[2-chloro-3-[4-fluoro-3-(hydroxymethyl)-2-[3-[2-[2-methoxy-3-(6-methyl-3-pyridinyl)phenyl]-6-methyl-3-pyridinyl]-2-(trifluoromethoxy)phenyl]phenyl]phenyl]-4-fluoro-3-hydroxyphenyl]phenyl]-6-(2-chlorophenyl)-2-(1-hydroxyethyl)-4-pyridinyl]-2-pyridinyl]ethanone
SMILESCOc1c(-c2ccc(C)nc2)cccc1-c1nc(C)ccc1-c1cccc(-c2c(-c3cccc(-c4c(-c5cccc(-c6c(-c7ccc(C(C)=O)nc7)cc(-c7ccccc7Cl)nc6C(C)O)c5Cl)ccc(F)c4O)c3Cl)ccc(F)c2CO)c1OC(F)(F)F
InChIInChI=1S/C71H50Cl3F5N4O6/c1-36-22-24-40(33-80-36)42-13-8-20-53(69(42)88-5)67-47(26-23-37(2)82-67)48-16-11-19-52(70(48)89-71(77,78)79)61-43(27-29-57(75)55(61)35-84)45-14-10-18-51(65(45)74)63-44(28-30-58(76)68(63)87)46-15-9-17-50(64(46)73)62-54(41-25-31-59(38(3)85)81-34-41)32-60(83-66(62)39(4)86)49-12-6-7-21-56(49)72/h6-34,39,84,86-87H,35H2,1-5H3
InChIKeyYNFDEQQDVOWSGU-UHFFFAOYSA-N
MW1256.55 g/mol
LogP19.15
Rot. Bonds15

About 1-[5-[3-[2-chloro-3-[2-[2-chloro-3-[4-fluoro-3-(hydroxymethyl)-2-[3-[2-[2-methoxy-3-(6-methyl-3-pyridinyl)phenyl]-6-methyl-3-pyridinyl]-2-(trifluoromethoxy)phenyl]phenyl]phenyl]-4-fluoro-3-hydroxyphenyl]phenyl]-6-(2-chlorophenyl)-2-(1-hydroxyethyl)-4-pyridinyl]-2-pyridinyl]ethanone

1-[5-[3-[2-chloro-3-[2-[2-chloro-3-[4-fluoro-3-(hydroxymethyl)-2-[3-[2-[2-methoxy-3-(6-methyl-3-pyridinyl)phenyl]-6-methyl-3-pyridinyl]-2-(trifluoromethoxy)phenyl]phenyl]phenyl]-4-fluoro-3-hydroxyphenyl]phenyl]-6-(2-chlorophenyl)-2-(1-hydroxyethyl)-4-pyridinyl]-2-pyridinyl]ethanone (PubChem CID 173380975) has the molecular formula C71H50Cl3F5N4O6 and a molecular weight of 1256.55 g/mol. Its IUPAC name is 1-[5-[3-[2-chloro-3-[2-[2-chloro-3-[4-fluoro-3-(hydroxymethyl)-2-[3-[2-[2-methoxy-3-(6-methyl-3-pyridinyl)phenyl]-6-methyl-3-pyridinyl]-2-(trifluoromethoxy)phenyl]phenyl]phenyl]-4-fluoro-3-hydroxyphenyl]phenyl]-6-(2-chlorophenyl)-2-(1-hydroxyethyl)-4-pyridinyl]-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[5-[3-[2-chloro-3-[2-[2-chloro-3-[4-fluoro-3-(hydroxymethyl)-2-[3-[2-[2-methoxy-3-(6-methyl-3-pyridinyl)phenyl]-6-methyl-3-pyridinyl]-2-(trifluoromethoxy)phenyl]phenyl]phenyl]-4-fluoro-3-hydroxyphenyl]phenyl]-6-(2-chlorophenyl)-2-(1-hydroxyethyl)-4-pyridinyl]-2-pyridinyl]ethanone
PubChem CID173380975
Molecular FormulaC71H50Cl3F5N4O6
Molecular Weight1256.55 g/mol
Exact Mass1254.27
IUPAC Name1-[5-[3-[2-chloro-3-[2-[2-chloro-3-[4-fluoro-3-(hydroxymethyl)-2-[3-[2-[2-methoxy-3-(6-methyl-3-pyridinyl)phenyl]-6-methyl-3-pyridinyl]-2-(trifluoromethoxy)phenyl]phenyl]phenyl]-4-fluoro-3-hydroxyphenyl]phenyl]-6-(2-chlorophenyl)-2-(1-hydroxyethyl)-4-pyridinyl]-2-pyridinyl]ethanone
SMILESCOc1c(-c2ccc(C)nc2)cccc1-c1nc(C)ccc1-c1cccc(-c2c(-c3cccc(-c4c(-c5cccc(-c6c(-c7ccc(C(C)=O)nc7)cc(-c7ccccc7Cl)nc6C(C)O)c5Cl)ccc(F)c4O)c3Cl)ccc(F)c2CO)c1OC(F)(F)F
InChIInChI=1S/C71H50Cl3F5N4O6/c1-36-22-24-40(33-80-36)42-13-8-20-53(69(42)88-5)67-47(26-23-37(2)82-67)48-16-11-19-52(70(48)89-71(77,78)79)61-43(27-29-57(75)55(61)35-84)45-14-10-18-51(65(45)74)63-44(28-30-58(76)68(63)87)46-15-9-17-50(64(46)73)62-54(41-25-31-59(38(3)85)81-34-41)32-60(83-66(62)39(4)86)49-12-6-7-21-56(49)72/h6-34,39,84,86-87H,35H2,1-5H3
InChIKeyYNFDEQQDVOWSGU-UHFFFAOYSA-N
XLogP19.15
TPSA147.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001256.55
LogP ≤ 519.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[5-[3-[2-chloro-3-[2-[2-chloro-3-[4-fluoro-3-(hydroxymethyl)-2-[3-[2-[2-methoxy-3-(6-methyl-3-pyridinyl)phenyl]-6-methyl-3-pyridinyl]-2-(trifluoromethoxy)phenyl]phenyl]phenyl]-4-fluoro-3-hydroxyphenyl]phenyl]-6-(2-chlorophenyl)-2-(1-hydroxyethyl)-4-pyridinyl]-2-pyridinyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-[2-chloro-3-[2-[2-chloro-3-[4-fluoro-3-(hydroxymethyl)-2-[3-[2-[2-methoxy-3-(6-methyl-3-pyridinyl)phenyl]-6-methyl-3-pyridinyl]-2-(trifluoromethoxy)phenyl]phenyl]phenyl]-4-fluoro-3-hydroxyphenyl]phenyl]-6-(2-chlorophenyl)-2-(1-hydroxyethyl)-4-pyridinyl]-2-pyridinyl]ethanone?
The IUPAC name of 1-[5-[3-[2-chloro-3-[2-[2-chloro-3-[4-fluoro-3-(hydroxymethyl)-2-[3-[2-[2-methoxy-3-(6-methyl-3-pyridinyl)phenyl]-6-methyl-3-pyridinyl]-2-(trifluoromethoxy)phenyl]phenyl]phenyl]-4-fluoro-3-hydroxyphenyl]phenyl]-6-(2-chlorophenyl)-2-(1-hydroxyethyl)-4-pyridinyl]-2-pyridinyl]ethanone (CID 173380975) is 1-[5-[3-[2-chloro-3-[2-[2-chloro-3-[4-fluoro-3-(hydroxymethyl)-2-[3-[2-[2-methoxy-3-(6-methyl-3-pyridinyl)phenyl]-6-methyl-3-pyridinyl]-2-(trifluoromethoxy)phenyl]phenyl]phenyl]-4-fluoro-3-hydroxyphenyl]phenyl]-6-(2-chlorophenyl)-2-(1-hydroxyethyl)-4-pyridinyl]-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[5-[3-[2-chloro-3-[2-[2-chloro-3-[4-fluoro-3-(hydroxymethyl)-2-[3-[2-[2-methoxy-3-(6-methyl-3-pyridinyl)phenyl]-6-methyl-3-pyridinyl]-2-(trifluoromethoxy)phenyl]phenyl]phenyl]-4-fluoro-3-hydroxyphenyl]phenyl]-6-(2-chlorophenyl)-2-(1-hydroxyethyl)-4-pyridinyl]-2-pyridinyl]ethanone?
The canonical SMILES for 1-[5-[3-[2-chloro-3-[2-[2-chloro-3-[4-fluoro-3-(hydroxymethyl)-2-[3-[2-[2-methoxy-3-(6-methyl-3-pyridinyl)phenyl]-6-methyl-3-pyridinyl]-2-(trifluoromethoxy)phenyl]phenyl]phenyl]-4-fluoro-3-hydroxyphenyl]phenyl]-6-(2-chlorophenyl)-2-(1-hydroxyethyl)-4-pyridinyl]-2-pyridinyl]ethanone is COc1c(-c2ccc(C)nc2)cccc1-c1nc(C)ccc1-c1cccc(-c2c(-c3cccc(-c4c(-c5cccc(-c6c(-c7ccc(C(C)=O)nc7)cc(-c7ccccc7Cl)nc6C(C)O)c5Cl)ccc(F)c4O)c3Cl)ccc(F)c2CO)c1OC(F)(F)F.
What is the InChIKey of 1-[5-[3-[2-chloro-3-[2-[2-chloro-3-[4-fluoro-3-(hydroxymethyl)-2-[3-[2-[2-methoxy-3-(6-methyl-3-pyridinyl)phenyl]-6-methyl-3-pyridinyl]-2-(trifluoromethoxy)phenyl]phenyl]phenyl]-4-fluoro-3-hydroxyphenyl]phenyl]-6-(2-chlorophenyl)-2-(1-hydroxyethyl)-4-pyridinyl]-2-pyridinyl]ethanone?
The InChIKey is YNFDEQQDVOWSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H50Cl3F5N4O6/c1-36-22-24-40(33-80-36)42-13-8-20-53(69(42)88-5)67-47(26-23-37(2)82-67)48-16-11-19-52(70(48)89-71(77,78)79)61-43(27-29-57(75)55(61)35-84)45-14-10-18-51(65(45)74)63-44(28-30-58(76)68(63)87)46-15-9-17-50(64(46)73)62-54(41-25-31-59(38(3)85)81-34-41)32-60(83-66(62)39(4)86)49-12-6-7-21-56(49)72/h6-34,39,84,86-87H,35H2,1-5H3.
What are the key properties of 1-[5-[3-[2-chloro-3-[2-[2-chloro-3-[4-fluoro-3-(hydroxymethyl)-2-[3-[2-[2-methoxy-3-(6-methyl-3-pyridinyl)phenyl]-6-methyl-3-pyridinyl]-2-(trifluoromethoxy)phenyl]phenyl]phenyl]-4-fluoro-3-hydroxyphenyl]phenyl]-6-(2-chlorophenyl)-2-(1-hydroxyethyl)-4-pyridinyl]-2-pyridinyl]ethanone?
1-[5-[3-[2-chloro-3-[2-[2-chloro-3-[4-fluoro-3-(hydroxymethyl)-2-[3-[2-[2-methoxy-3-(6-methyl-3-pyridinyl)phenyl]-6-methyl-3-pyridinyl]-2-(trifluoromethoxy)phenyl]phenyl]phenyl]-4-fluoro-3-hydroxyphenyl]phenyl]-6-(2-chlorophenyl)-2-(1-hydroxyethyl)-4-pyridinyl]-2-pyridinyl]ethanone has a molecular weight of 1256.55 g/mol, XLogP of 19.15, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-[2-chloro-3-[2-[2-chloro-3-[4-fluoro-3-(hydroxymethyl)-2-[3-[2-[2-methoxy-3-(6-methyl-3-pyridinyl)phenyl]-6-methyl-3-pyridinyl]-2-(trifluoromethoxy)phenyl]phenyl]phenyl]-4-fluoro-3-hydroxyphenyl]phenyl]-6-(2-chlorophenyl)-2-(1-hydroxyethyl)-4-pyridinyl]-2-pyridinyl]ethanone is sourced from PubChem (CID 173380975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).