(1R,5S)-3-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one

C25H25ClF3NO3 — CID 58061053

IUPAC(1R,5S)-3-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
SMILESCCc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1C1=C(O)[C@@]2(C)CC[C@@H](C1=O)C2(C)C
InChIInChI=1S/C25H25ClF3NO3/c1-5-13-6-7-15(33-22-18(26)10-14(12-30-22)25(27,28)29)11-16(13)19-20(31)17-8-9-24(4,21(19)32)23(17,2)3/h6-7,10-12,17,32H,5,8-9H2,1-4H3/t17-,24+/m0/s1
InChIKeyODHJYBDVINZVIM-BXKMTCNYSA-N
MW479.93 g/mol
LogP7.40
Rot. Bonds4

About (1R,5S)-3-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one

(1R,5S)-3-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one (PubChem CID 58061053) has the molecular formula C25H25ClF3NO3 and a molecular weight of 479.93 g/mol. Its IUPAC name is (1R,5S)-3-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name(1R,5S)-3-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
PubChem CID58061053
Molecular FormulaC25H25ClF3NO3
Molecular Weight479.93 g/mol
Exact Mass479.15
IUPAC Name(1R,5S)-3-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
SMILESCCc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1C1=C(O)[C@@]2(C)CC[C@@H](C1=O)C2(C)C
InChIInChI=1S/C25H25ClF3NO3/c1-5-13-6-7-15(33-22-18(26)10-14(12-30-22)25(27,28)29)11-16(13)19-20(31)17-8-9-24(4,21(19)32)23(17,2)3/h6-7,10-12,17,32H,5,8-9H2,1-4H3/t17-,24+/m0/s1
InChIKeyODHJYBDVINZVIM-BXKMTCNYSA-N
XLogP7.40
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.93
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,5S)-3-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one with MolForge

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Related Compounds

(1S,5S)-3-[5-(4-bromo-2-chlorophenoxy)-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
CID 58061331
(2E,5S,8R)-2-[5-[[3,5-bis(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-hydroxy-4,5,8-trimethylcyclonon-2-en-1-one
CID 88581306
9-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-oxaspiro[5.5]undecane-8,10-dione
CID 90759948
(1S,5R)-3-[5-[(3,5-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
CID 88576181
(1R,2S,6R,7S)-4-[5-[(3,5-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 88576256
(1S,5R)-3-[5-[(3,5-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione
CID 123968815
(1R,2S,6R,7S)-4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 88576254
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 58061174
5-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylphenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 46216676
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
ethyl (2R)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-carboxylate
CID 97033697
2-[5-[(3,5-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]cyclopentene-1,3-diol
CID 130180863

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of (1R,5S)-3-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one (CID 58061053) is (1R,5S)-3-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for (1R,5S)-3-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for (1R,5S)-3-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one is CCc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1C1=C(O)[C@@]2(C)CC[C@@H](C1=O)C2(C)C.
What is the InChIKey of (1R,5S)-3-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is ODHJYBDVINZVIM-BXKMTCNYSA-N. The full InChI is InChI=1S/C25H25ClF3NO3/c1-5-13-6-7-15(33-22-18(26)10-14(12-30-22)25(27,28)29)11-16(13)19-20(31)17-8-9-24(4,21(19)32)23(17,2)3/h6-7,10-12,17,32H,5,8-9H2,1-4H3/t17-,24+/m0/s1.
What are the key properties of (1R,5S)-3-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one?
(1R,5S)-3-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 479.93 g/mol, XLogP of 7.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 58061053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).