(2S)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione;(2R)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione

C54H50F8N2O12 — CID 158123365

IUPAC(2S)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione;(2R)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione
SMILESCOc1cc(C(=O)C[C@@H](C)C(=O)c2ccc(OC)c(-c3ccc(F)c(C(F)(F)F)c3)n2)ccc1OCCO.COc1cc(C(=O)C[C@H](C)C(=O)c2ccc(OC)c(-c3ccc(F)c(C(F)(F)F)c3)n2)ccc1OCCO
InChIInChI=1S/2C27H25F4NO6/c2*1-15(12-21(34)16-5-8-22(38-11-10-33)24(14-16)37-3)26(35)20-7-9-23(36-2)25(32-20)17-4-6-19(28)18(13-17)27(29,30)31/h2*4-9,13-15,33H,10-12H2,1-3H3/t2*15-/m10/s1
InChIKeyFRWDFTGBDMRIQP-ZWZQDMJTSA-N
MW1070.98 g/mol
LogP10.77
Rot. Bonds22

About (2S)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione;(2R)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione

(2S)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione;(2R)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione (PubChem CID 158123365) has the molecular formula C54H50F8N2O12 and a molecular weight of 1070.98 g/mol. Its IUPAC name is (2S)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione;(2R)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione.

Molecular Properties

Compound Name(2S)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione;(2R)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione
PubChem CID158123365
Molecular FormulaC54H50F8N2O12
Molecular Weight1070.98 g/mol
Exact Mass1070.32
IUPAC Name(2S)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione;(2R)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione
SMILESCOc1cc(C(=O)C[C@@H](C)C(=O)c2ccc(OC)c(-c3ccc(F)c(C(F)(F)F)c3)n2)ccc1OCCO.COc1cc(C(=O)C[C@H](C)C(=O)c2ccc(OC)c(-c3ccc(F)c(C(F)(F)F)c3)n2)ccc1OCCO
InChIInChI=1S/2C27H25F4NO6/c2*1-15(12-21(34)16-5-8-22(38-11-10-33)24(14-16)37-3)26(35)20-7-9-23(36-2)25(32-20)17-4-6-19(28)18(13-17)27(29,30)31/h2*4-9,13-15,33H,10-12H2,1-3H3/t2*15-/m10/s1
InChIKeyFRWDFTGBDMRIQP-ZWZQDMJTSA-N
XLogP10.77
TPSA189.90 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001070.98
LogP ≤ 510.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze (2S)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione;(2R)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione with MolForge

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Related Compounds

3-[3,5-Dimethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[3-methoxy-5-propyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid
CID 87959187
3-[3-Ethoxy-4-[1-[6-[4-(trifluoromethyl)phenyl]pyridin-2-yl]pentoxy]phenyl]propanoic acid;3-[3-propyl-4-[1-[6-[4-(trifluoromethyl)phenyl]pyridin-2-yl]pentoxy]phenyl]propanoic acid
CID 87960010
N-[2-[6-[4-fluoro-3-(fluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 90061507
N-[2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 90061540
N-[2-[6-(2,4-difluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 90061780
N-[(2S)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyridin-2-yl]-3-hydroxy-1-oxopropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 90061783
N-[2-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyridin-2-yl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 90061791
N-[2-[6-(3-ethyl-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxypropoxy)-3-methoxybenzamide
CID 90061799
N-[(2R)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyridin-2-yl]-3-hydroxy-1-oxopropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 90061808
N-[2-[6-(3,4-difluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 90061891
N-[1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyridin-2-yl]-4-hydroxy-1-oxobutan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 90061953
N-[(2R)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyridin-2-yl]-1-oxopropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 90061988

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione;(2R)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione?
The IUPAC name of (2S)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione;(2R)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione (CID 158123365) is (2S)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione;(2R)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione.
What is the SMILES notation for (2S)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione;(2R)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione?
The canonical SMILES for (2S)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione;(2R)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione is COc1cc(C(=O)C[C@@H](C)C(=O)c2ccc(OC)c(-c3ccc(F)c(C(F)(F)F)c3)n2)ccc1OCCO.COc1cc(C(=O)C[C@H](C)C(=O)c2ccc(OC)c(-c3ccc(F)c(C(F)(F)F)c3)n2)ccc1OCCO.
What is the InChIKey of (2S)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione;(2R)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione?
The InChIKey is FRWDFTGBDMRIQP-ZWZQDMJTSA-N. The full InChI is InChI=1S/2C27H25F4NO6/c2*1-15(12-21(34)16-5-8-22(38-11-10-33)24(14-16)37-3)26(35)20-7-9-23(36-2)25(32-20)17-4-6-19(28)18(13-17)27(29,30)31/h2*4-9,13-15,33H,10-12H2,1-3H3/t2*15-/m10/s1.
What are the key properties of (2S)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione;(2R)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione?
(2S)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione;(2R)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione has a molecular weight of 1070.98 g/mol, XLogP of 10.77, 22 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione;(2R)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione is sourced from PubChem (CID 158123365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).