2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-hydroxy-5-[2-[(5-methyl-2-pyridinyl)sulfanyl]ethyl]cyclohex-2-en-1-one

C28H26ClF3N2O3S — CID 90335527

IUPAC2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-hydroxy-5-[2-[(5-methyl-2-pyridinyl)sulfanyl]ethyl]cyclohex-2-en-1-one
SMILESCCc1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1C1=C(O)CC(CCSc2ccc(C)cn2)CC1=O
InChIInChI=1S/C28H26ClF3N2O3S/c1-3-18-12-20(37-27-22(29)13-19(15-34-27)28(30,31)32)5-6-21(18)26-23(35)10-17(11-24(26)36)8-9-38-25-7-4-16(2)14-33-25/h4-7,12-15,17,35H,3,8-11H2,1-2H3
InChIKeyUSXJJCPFUKYVPT-UHFFFAOYSA-N
MW563.04 g/mol
LogP8.24
Rot. Bonds8

About 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-hydroxy-5-[2-[(5-methyl-2-pyridinyl)sulfanyl]ethyl]cyclohex-2-en-1-one

2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-hydroxy-5-[2-[(5-methyl-2-pyridinyl)sulfanyl]ethyl]cyclohex-2-en-1-one (PubChem CID 90335527) has the molecular formula C28H26ClF3N2O3S and a molecular weight of 563.04 g/mol. Its IUPAC name is 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-hydroxy-5-[2-[(5-methyl-2-pyridinyl)sulfanyl]ethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-hydroxy-5-[2-[(5-methyl-2-pyridinyl)sulfanyl]ethyl]cyclohex-2-en-1-one
PubChem CID90335527
Molecular FormulaC28H26ClF3N2O3S
Molecular Weight563.04 g/mol
Exact Mass562.13
IUPAC Name2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-hydroxy-5-[2-[(5-methyl-2-pyridinyl)sulfanyl]ethyl]cyclohex-2-en-1-one
SMILESCCc1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1C1=C(O)CC(CCSc2ccc(C)cn2)CC1=O
InChIInChI=1S/C28H26ClF3N2O3S/c1-3-18-12-20(37-27-22(29)13-19(15-34-27)28(30,31)32)5-6-21(18)26-23(35)10-17(11-24(26)36)8-9-38-25-7-4-16(2)14-33-25/h4-7,12-15,17,35H,3,8-11H2,1-2H3
InChIKeyUSXJJCPFUKYVPT-UHFFFAOYSA-N
XLogP8.24
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.04
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-hydroxy-5-[2-[(5-methyl-2-pyridinyl)sulfanyl]ethyl]cyclohex-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-hydroxy-5-[2-[(5-methyl-2-pyridinyl)sulfanyl]ethyl]cyclohex-2-en-1-one?
The IUPAC name of 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-hydroxy-5-[2-[(5-methyl-2-pyridinyl)sulfanyl]ethyl]cyclohex-2-en-1-one (CID 90335527) is 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-hydroxy-5-[2-[(5-methyl-2-pyridinyl)sulfanyl]ethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-hydroxy-5-[2-[(5-methyl-2-pyridinyl)sulfanyl]ethyl]cyclohex-2-en-1-one?
The canonical SMILES for 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-hydroxy-5-[2-[(5-methyl-2-pyridinyl)sulfanyl]ethyl]cyclohex-2-en-1-one is CCc1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1C1=C(O)CC(CCSc2ccc(C)cn2)CC1=O.
What is the InChIKey of 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-hydroxy-5-[2-[(5-methyl-2-pyridinyl)sulfanyl]ethyl]cyclohex-2-en-1-one?
The InChIKey is USXJJCPFUKYVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF3N2O3S/c1-3-18-12-20(37-27-22(29)13-19(15-34-27)28(30,31)32)5-6-21(18)26-23(35)10-17(11-24(26)36)8-9-38-25-7-4-16(2)14-33-25/h4-7,12-15,17,35H,3,8-11H2,1-2H3.
What are the key properties of 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-hydroxy-5-[2-[(5-methyl-2-pyridinyl)sulfanyl]ethyl]cyclohex-2-en-1-one?
2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-hydroxy-5-[2-[(5-methyl-2-pyridinyl)sulfanyl]ethyl]cyclohex-2-en-1-one has a molecular weight of 563.04 g/mol, XLogP of 8.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-hydroxy-5-[2-[(5-methyl-2-pyridinyl)sulfanyl]ethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 90335527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).