(1S,5S)-5-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]hexan-3-one

C26H23F6NO2 — CID 149138242

IUPAC(1S,5S)-5-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]hexan-3-one
SMILESCOc1ccc([C@@H](C)CC(=O)C[C@@H](c2ccc(C(F)(F)F)cc2)c2ncccc2C(F)(F)F)cc1
InChIInChI=1S/C26H23F6NO2/c1-16(17-7-11-21(35-2)12-8-17)14-20(34)15-22(18-5-9-19(10-6-18)25(27,28)29)24-23(26(30,31)32)4-3-13-33-24/h3-13,16,22H,14-15H2,1-2H3/t16-,22-/m0/s1
InChIKeyRFZOJVDRSZOHLA-AOMKIAJQSA-N
MW495.46 g/mol
LogP7.41
Rot. Bonds8

About (1S,5S)-5-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]hexan-3-one

(1S,5S)-5-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]hexan-3-one (PubChem CID 149138242) has the molecular formula C26H23F6NO2 and a molecular weight of 495.46 g/mol. Its IUPAC name is (1S,5S)-5-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]hexan-3-one.

Molecular Properties

Compound Name(1S,5S)-5-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]hexan-3-one
PubChem CID149138242
Molecular FormulaC26H23F6NO2
Molecular Weight495.46 g/mol
Exact Mass495.16
IUPAC Name(1S,5S)-5-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]hexan-3-one
SMILESCOc1ccc([C@@H](C)CC(=O)C[C@@H](c2ccc(C(F)(F)F)cc2)c2ncccc2C(F)(F)F)cc1
InChIInChI=1S/C26H23F6NO2/c1-16(17-7-11-21(35-2)12-8-17)14-20(34)15-22(18-5-9-19(10-6-18)25(27,28)29)24-23(26(30,31)32)4-3-13-33-24/h3-13,16,22H,14-15H2,1-2H3/t16-,22-/m0/s1
InChIKeyRFZOJVDRSZOHLA-AOMKIAJQSA-N
XLogP7.41
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.46
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-5-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]hexan-3-one?
The IUPAC name of (1S,5S)-5-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]hexan-3-one (CID 149138242) is (1S,5S)-5-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]hexan-3-one.
What is the SMILES notation for (1S,5S)-5-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]hexan-3-one?
The canonical SMILES for (1S,5S)-5-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]hexan-3-one is COc1ccc([C@@H](C)CC(=O)C[C@@H](c2ccc(C(F)(F)F)cc2)c2ncccc2C(F)(F)F)cc1.
What is the InChIKey of (1S,5S)-5-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]hexan-3-one?
The InChIKey is RFZOJVDRSZOHLA-AOMKIAJQSA-N. The full InChI is InChI=1S/C26H23F6NO2/c1-16(17-7-11-21(35-2)12-8-17)14-20(34)15-22(18-5-9-19(10-6-18)25(27,28)29)24-23(26(30,31)32)4-3-13-33-24/h3-13,16,22H,14-15H2,1-2H3/t16-,22-/m0/s1.
What are the key properties of (1S,5S)-5-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]hexan-3-one?
(1S,5S)-5-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]hexan-3-one has a molecular weight of 495.46 g/mol, XLogP of 7.41, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-5-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]hexan-3-one is sourced from PubChem (CID 149138242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).