1-[4-[2-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]-3-[5-(trifluoromethyl)-2-pyridinyl]propan-1-one

C28H29ClF3NO4 — CID 162066081

IUPAC1-[4-[2-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]-3-[5-(trifluoromethyl)-2-pyridinyl]propan-1-one
SMILESO=C(CC12CCC(C(=O)CCc3ccc(C(F)(F)F)cn3)(CC1)CC2)[C@@H]1C[C@@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C28H29ClF3NO4/c29-18-2-5-23-20(13-18)21(34)14-24(37-23)22(35)15-26-7-10-27(11-8-26,12-9-26)25(36)6-4-19-3-1-17(16-33-19)28(30,31)32/h1-3,5,13,16,21,24,34H,4,6-12,14-15H2/t21-,24+,26?,27?/m1/s1
InChIKeyZALXRNPMLIIFDZ-KSCGIICHSA-N
MW535.99 g/mol
LogP6.44
Rot. Bonds7

About 1-[4-[2-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]-3-[5-(trifluoromethyl)-2-pyridinyl]propan-1-one

1-[4-[2-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]-3-[5-(trifluoromethyl)-2-pyridinyl]propan-1-one (PubChem CID 162066081) has the molecular formula C28H29ClF3NO4 and a molecular weight of 535.99 g/mol. Its IUPAC name is 1-[4-[2-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]-3-[5-(trifluoromethyl)-2-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[2-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]-3-[5-(trifluoromethyl)-2-pyridinyl]propan-1-one
PubChem CID162066081
Molecular FormulaC28H29ClF3NO4
Molecular Weight535.99 g/mol
Exact Mass535.17
IUPAC Name1-[4-[2-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]-3-[5-(trifluoromethyl)-2-pyridinyl]propan-1-one
SMILESO=C(CC12CCC(C(=O)CCc3ccc(C(F)(F)F)cn3)(CC1)CC2)[C@@H]1C[C@@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C28H29ClF3NO4/c29-18-2-5-23-20(13-18)21(34)14-24(37-23)22(35)15-26-7-10-27(11-8-26,12-9-26)25(36)6-4-19-3-1-17(16-33-19)28(30,31)32/h1-3,5,13,16,21,24,34H,4,6-12,14-15H2/t21-,24+,26?,27?/m1/s1
InChIKeyZALXRNPMLIIFDZ-KSCGIICHSA-N
XLogP6.44
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.99
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[2-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]-3-[5-(trifluoromethyl)-2-pyridinyl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]-3-[5-(trifluoromethyl)-2-pyridinyl]propan-1-one?
The IUPAC name of 1-[4-[2-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]-3-[5-(trifluoromethyl)-2-pyridinyl]propan-1-one (CID 162066081) is 1-[4-[2-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]-3-[5-(trifluoromethyl)-2-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[4-[2-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]-3-[5-(trifluoromethyl)-2-pyridinyl]propan-1-one?
The canonical SMILES for 1-[4-[2-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]-3-[5-(trifluoromethyl)-2-pyridinyl]propan-1-one is O=C(CC12CCC(C(=O)CCc3ccc(C(F)(F)F)cn3)(CC1)CC2)[C@@H]1C[C@@H](O)c2cc(Cl)ccc2O1.
What is the InChIKey of 1-[4-[2-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]-3-[5-(trifluoromethyl)-2-pyridinyl]propan-1-one?
The InChIKey is ZALXRNPMLIIFDZ-KSCGIICHSA-N. The full InChI is InChI=1S/C28H29ClF3NO4/c29-18-2-5-23-20(13-18)21(34)14-24(37-23)22(35)15-26-7-10-27(11-8-26,12-9-26)25(36)6-4-19-3-1-17(16-33-19)28(30,31)32/h1-3,5,13,16,21,24,34H,4,6-12,14-15H2/t21-,24+,26?,27?/m1/s1.
What are the key properties of 1-[4-[2-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]-3-[5-(trifluoromethyl)-2-pyridinyl]propan-1-one?
1-[4-[2-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]-3-[5-(trifluoromethyl)-2-pyridinyl]propan-1-one has a molecular weight of 535.99 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]-3-[5-(trifluoromethyl)-2-pyridinyl]propan-1-one is sourced from PubChem (CID 162066081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).