(1S)-5-(2-ethoxyphenyl)-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-3-one

C26H23F6NO2 — CID 149203679

IUPAC(1S)-5-(2-ethoxyphenyl)-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-3-one
SMILESCCOc1ccccc1CCC(=O)C[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F
InChIInChI=1S/C26H23F6NO2/c1-2-35-23-8-4-3-6-18(23)11-14-20(34)16-21(17-9-12-19(13-10-17)25(27,28)29)24-22(26(30,31)32)7-5-15-33-24/h3-10,12-13,15,21H,2,11,14,16H2,1H3/t21-/m0/s1
InChIKeyXFEMGGFNTWGRPU-NRFANRHFSA-N
MW495.46 g/mol
LogP7.24
Rot. Bonds9

About (1S)-5-(2-ethoxyphenyl)-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-3-one

(1S)-5-(2-ethoxyphenyl)-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-3-one (PubChem CID 149203679) has the molecular formula C26H23F6NO2 and a molecular weight of 495.46 g/mol. Its IUPAC name is (1S)-5-(2-ethoxyphenyl)-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-3-one.

Molecular Properties

Compound Name(1S)-5-(2-ethoxyphenyl)-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-3-one
PubChem CID149203679
Molecular FormulaC26H23F6NO2
Molecular Weight495.46 g/mol
Exact Mass495.16
IUPAC Name(1S)-5-(2-ethoxyphenyl)-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-3-one
SMILESCCOc1ccccc1CCC(=O)C[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F
InChIInChI=1S/C26H23F6NO2/c1-2-35-23-8-4-3-6-18(23)11-14-20(34)16-21(17-9-12-19(13-10-17)25(27,28)29)24-22(26(30,31)32)7-5-15-33-24/h3-10,12-13,15,21H,2,11,14,16H2,1H3/t21-/m0/s1
InChIKeyXFEMGGFNTWGRPU-NRFANRHFSA-N
XLogP7.24
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.46
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-7-phenyl-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]heptan-3-one
CID 147330985
(1S,5S)-5-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]hexan-3-one
CID 149138242
(1S)-4-methoxy-4-methyl-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-3-one
CID 149099774
(3S)-1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one
CID 157277176
(4S)-1-(3-iodophenyl)-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butan-2-one
CID 148923666
(4S)-1-quinolin-6-yl-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butan-2-one
CID 159044267
1-[2-(2,3-dimethoxyphenyl)ethyl]-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea
CID 71487310
(3S)-1-[4-(2H-tetrazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one
CID 149205544
2-(3-ethoxy-2-pyridinyl)-3-(2-fluorophenyl)propanoic acid
CID 104573247
3-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]propanoic acid
CID 89311002
methyl 2-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate
CID 159164409
benzyl (3S)-3-(3-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoate
CID 161039992

Frequently Asked Questions

What is the IUPAC name of (1S)-5-(2-ethoxyphenyl)-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-3-one?
The IUPAC name of (1S)-5-(2-ethoxyphenyl)-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-3-one (CID 149203679) is (1S)-5-(2-ethoxyphenyl)-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-3-one.
What is the SMILES notation for (1S)-5-(2-ethoxyphenyl)-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-3-one?
The canonical SMILES for (1S)-5-(2-ethoxyphenyl)-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-3-one is CCOc1ccccc1CCC(=O)C[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F.
What is the InChIKey of (1S)-5-(2-ethoxyphenyl)-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-3-one?
The InChIKey is XFEMGGFNTWGRPU-NRFANRHFSA-N. The full InChI is InChI=1S/C26H23F6NO2/c1-2-35-23-8-4-3-6-18(23)11-14-20(34)16-21(17-9-12-19(13-10-17)25(27,28)29)24-22(26(30,31)32)7-5-15-33-24/h3-10,12-13,15,21H,2,11,14,16H2,1H3/t21-/m0/s1.
What are the key properties of (1S)-5-(2-ethoxyphenyl)-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-3-one?
(1S)-5-(2-ethoxyphenyl)-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-3-one has a molecular weight of 495.46 g/mol, XLogP of 7.24, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-5-(2-ethoxyphenyl)-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-3-one is sourced from PubChem (CID 149203679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).