carbon dioxide;(4S)-1-(4-ethylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one;(4S)-1-[4-(1-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one;(4S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one;(4S)-1-(4-prop-1-en-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one

C84H92F12N4O12 — CID 163438175

IUPACcarbon dioxide;(4S)-1-(4-ethylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one;(4S)-1-[4-(1-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one;(4S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one;(4S)-1-(4-prop-1-en-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
SMILESC=C(C)c1ccc(CC(=O)C[C@H](C)c2ccc(OCC(F)(F)F)cn2)cc1.CC(CO)c1ccc(CC(=O)C[C@H](C)c2ccc(OCC(F)(F)F)cn2)cc1.CCc1ccc(CC(=O)C[C@H](C)c2ccc(OCC(F)(F)F)cn2)cc1.C[C@@H](CC(=O)Cc1ccc(C(C)(C)O)cc1)c1ccc(OCC(F)(F)F)cn1.O=C=O
InChIInChI=1S/2C21H24F3NO3.C21H22F3NO2.C20H22F3NO2.CO2/c1-14(19-9-8-18(12-25-19)28-13-21(22,23)24)10-17(26)11-15-4-6-16(7-5-15)20(2,3)27;1-14(20-8-7-19(11-25-20)28-13-21(22,23)24)9-18(27)10-16-3-5-17(6-4-16)15(2)12-26;1-14(2)17-6-4-16(5-7-17)11-18(26)10-15(3)20-9-8-19(12-25-20)27-13-21(22,23)24;1-3-15-4-6-16(7-5-15)11-17(25)10-14(2)19-9-8-18(12-24-19)26-13-20(21,22)23;2-1-3/h4-9,12,14,27H,10-11,13H2,1-3H3;3-8,11,14-15,26H,9-10,12-13H2,1-2H3;4-9,12,15H,1,10-11,13H2,2-3H3;4-9,12,14H,3,10-11,13H2,1-2H3;/t14-;14-,15?;15-;14-;/m0000./s1
InChIKeyAWHATDQRZICPMF-KRLFOEEFSA-N
MW1577.65 g/mol
LogP18.65
Rot. Bonds33

About carbon dioxide;(4S)-1-(4-ethylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one;(4S)-1-[4-(1-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one;(4S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one;(4S)-1-(4-prop-1-en-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one

carbon dioxide;(4S)-1-(4-ethylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one;(4S)-1-[4-(1-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one;(4S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one;(4S)-1-(4-prop-1-en-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one (PubChem CID 163438175) has the molecular formula C84H92F12N4O12 and a molecular weight of 1577.65 g/mol. Its IUPAC name is carbon dioxide;(4S)-1-(4-ethylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one;(4S)-1-[4-(1-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one;(4S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one;(4S)-1-(4-prop-1-en-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one.

Molecular Properties

Compound Namecarbon dioxide;(4S)-1-(4-ethylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one;(4S)-1-[4-(1-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one;(4S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one;(4S)-1-(4-prop-1-en-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
PubChem CID163438175
Molecular FormulaC84H92F12N4O12
Molecular Weight1577.65 g/mol
Exact Mass1576.65
IUPAC Namecarbon dioxide;(4S)-1-(4-ethylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one;(4S)-1-[4-(1-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one;(4S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one;(4S)-1-(4-prop-1-en-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
SMILESC=C(C)c1ccc(CC(=O)C[C@H](C)c2ccc(OCC(F)(F)F)cn2)cc1.CC(CO)c1ccc(CC(=O)C[C@H](C)c2ccc(OCC(F)(F)F)cn2)cc1.CCc1ccc(CC(=O)C[C@H](C)c2ccc(OCC(F)(F)F)cn2)cc1.C[C@@H](CC(=O)Cc1ccc(C(C)(C)O)cc1)c1ccc(OCC(F)(F)F)cn1.O=C=O
InChIInChI=1S/2C21H24F3NO3.C21H22F3NO2.C20H22F3NO2.CO2/c1-14(19-9-8-18(12-25-19)28-13-21(22,23)24)10-17(26)11-15-4-6-16(7-5-15)20(2,3)27;1-14(20-8-7-19(11-25-20)28-13-21(22,23)24)9-18(27)10-16-3-5-17(6-4-16)15(2)12-26;1-14(2)17-6-4-16(5-7-17)11-18(26)10-15(3)20-9-8-19(12-25-20)27-13-21(22,23)24;1-3-15-4-6-16(7-5-15)11-17(25)10-14(2)19-9-8-18(12-24-19)26-13-20(21,22)23;2-1-3/h4-9,12,14,27H,10-11,13H2,1-3H3;3-8,11,14-15,26H,9-10,12-13H2,1-2H3;4-9,12,15H,1,10-11,13H2,2-3H3;4-9,12,14H,3,10-11,13H2,1-2H3;/t14-;14-,15?;15-;14-;/m0000./s1
InChIKeyAWHATDQRZICPMF-KRLFOEEFSA-N
XLogP18.65
TPSA231.36 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds33
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001577.65
LogP ≤ 518.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze carbon dioxide;(4S)-1-(4-ethylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one;(4S)-1-[4-(1-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one;(4S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one;(4S)-1-(4-prop-1-en-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one with MolForge

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Related Compounds

(4S)-1-[5-fluoro-6-(3-fluorophenyl)-3-pyridinyl]-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one
CID 58255178
(4S)-1,1-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
CID 58255191
(4S)-1-[4-(3,4-difluorophenyl)phenyl]-5-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
CID 58255192
(4S)-1-[4-(1-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
CID 58255212
2-[4-[(4S)-2-oxo-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentyl]phenyl]propanoic acid
CID 58255216
(4S)-1-[4-(1-hydroxycyclopropyl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
CID 58255244
6-Hydroxy-1-(4-propan-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]heptan-2-one
CID 58255249
(4S)-4-[5-[(2S)-butan-2-yl]oxy-2-pyridinyl]-1,1-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]pentan-2-one
CID 58255280
(4S)-1-[4-(3,4-difluorophenyl)-3-fluorophenyl]-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one
CID 58255294
1-Hydroxy-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
CID 58255298
6-Hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]heptan-2-one
CID 58255318
(4S)-1-[6-(3,4-difluorophenyl)-3-pyridinyl]-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one
CID 58255324

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;(4S)-1-(4-ethylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one;(4S)-1-[4-(1-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one;(4S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one;(4S)-1-(4-prop-1-en-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
The IUPAC name of carbon dioxide;(4S)-1-(4-ethylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one;(4S)-1-[4-(1-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one;(4S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one;(4S)-1-(4-prop-1-en-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one (CID 163438175) is carbon dioxide;(4S)-1-(4-ethylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one;(4S)-1-[4-(1-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one;(4S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one;(4S)-1-(4-prop-1-en-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one.
What is the SMILES notation for carbon dioxide;(4S)-1-(4-ethylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one;(4S)-1-[4-(1-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one;(4S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one;(4S)-1-(4-prop-1-en-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
The canonical SMILES for carbon dioxide;(4S)-1-(4-ethylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one;(4S)-1-[4-(1-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one;(4S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one;(4S)-1-(4-prop-1-en-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one is C=C(C)c1ccc(CC(=O)C[C@H](C)c2ccc(OCC(F)(F)F)cn2)cc1.CC(CO)c1ccc(CC(=O)C[C@H](C)c2ccc(OCC(F)(F)F)cn2)cc1.CCc1ccc(CC(=O)C[C@H](C)c2ccc(OCC(F)(F)F)cn2)cc1.C[C@@H](CC(=O)Cc1ccc(C(C)(C)O)cc1)c1ccc(OCC(F)(F)F)cn1.O=C=O.
What is the InChIKey of carbon dioxide;(4S)-1-(4-ethylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one;(4S)-1-[4-(1-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one;(4S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one;(4S)-1-(4-prop-1-en-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
The InChIKey is AWHATDQRZICPMF-KRLFOEEFSA-N. The full InChI is InChI=1S/2C21H24F3NO3.C21H22F3NO2.C20H22F3NO2.CO2/c1-14(19-9-8-18(12-25-19)28-13-21(22,23)24)10-17(26)11-15-4-6-16(7-5-15)20(2,3)27;1-14(20-8-7-19(11-25-20)28-13-21(22,23)24)9-18(27)10-16-3-5-17(6-4-16)15(2)12-26;1-14(2)17-6-4-16(5-7-17)11-18(26)10-15(3)20-9-8-19(12-25-20)27-13-21(22,23)24;1-3-15-4-6-16(7-5-15)11-17(25)10-14(2)19-9-8-18(12-24-19)26-13-20(21,22)23;2-1-3/h4-9,12,14,27H,10-11,13H2,1-3H3;3-8,11,14-15,26H,9-10,12-13H2,1-2H3;4-9,12,15H,1,10-11,13H2,2-3H3;4-9,12,14H,3,10-11,13H2,1-2H3;/t14-;14-,15?;15-;14-;/m0000./s1.
What are the key properties of carbon dioxide;(4S)-1-(4-ethylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one;(4S)-1-[4-(1-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one;(4S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one;(4S)-1-(4-prop-1-en-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
carbon dioxide;(4S)-1-(4-ethylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one;(4S)-1-[4-(1-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one;(4S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one;(4S)-1-(4-prop-1-en-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one has a molecular weight of 1577.65 g/mol, XLogP of 18.65, 33 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;(4S)-1-(4-ethylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one;(4S)-1-[4-(1-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one;(4S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one;(4S)-1-(4-prop-1-en-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one is sourced from PubChem (CID 163438175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).