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1-[4-[5-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylphenyl]ethanone

C33H27F6N3O4 — CID 130262110

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[4-[5-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylphenyl]ethanone
SMILESCOc1ccc(-c2cc(-c3ccc(C(C)=O)cc3C)cnc2OC)c(CC2=NO[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)n1
InChIInChI=1S/C33H27F6N3O4/c1-17-9-19(18(2)43)5-6-25(17)21-12-27(31(45-4)40-16-21)26-7-8-30(44-3)41-28(26)14-24-15-29(46-42-24)20-10-22(32(34,35)36)13-23(11-20)33(37,38)39/h5-13,16,29H,14-15H2,1-4H3/t29-/m0/s1
InChIKeyVREXTMIVLCEISI-LJAQVGFWSA-N
MW643.58 g/mol
LogP8.44
Rot. Bonds8

About 1-[4-[5-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylphenyl]ethanone

1-[4-[5-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylphenyl]ethanone (PubChem CID 130262110) has the molecular formula C33H27F6N3O4 and a molecular weight of 643.58 g/mol. Its IUPAC name is 1-[4-[5-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[5-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylphenyl]ethanone
PubChem CID130262110
Molecular FormulaC33H27F6N3O4
Molecular Weight643.58 g/mol
Exact Mass643.19
IUPAC Name1-[4-[5-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylphenyl]ethanone
SMILESCOc1ccc(-c2cc(-c3ccc(C(C)=O)cc3C)cnc2OC)c(CC2=NO[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)n1
InChIInChI=1S/C33H27F6N3O4/c1-17-9-19(18(2)43)5-6-25(17)21-12-27(31(45-4)40-16-21)26-7-8-30(44-3)41-28(26)14-24-15-29(46-42-24)20-10-22(32(34,35)36)13-23(11-20)33(37,38)39/h5-13,16,29H,14-15H2,1-4H3/t29-/m0/s1
InChIKeyVREXTMIVLCEISI-LJAQVGFWSA-N
XLogP8.44
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.58
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-[5-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylphenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylphenyl]ethanone?
The IUPAC name of 1-[4-[5-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylphenyl]ethanone (CID 130262110) is 1-[4-[5-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylphenyl]ethanone.
What is the SMILES notation for 1-[4-[5-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylphenyl]ethanone?
The canonical SMILES for 1-[4-[5-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylphenyl]ethanone is COc1ccc(-c2cc(-c3ccc(C(C)=O)cc3C)cnc2OC)c(CC2=NO[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)n1.
What is the InChIKey of 1-[4-[5-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylphenyl]ethanone?
The InChIKey is VREXTMIVLCEISI-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H27F6N3O4/c1-17-9-19(18(2)43)5-6-25(17)21-12-27(31(45-4)40-16-21)26-7-8-30(44-3)41-28(26)14-24-15-29(46-42-24)20-10-22(32(34,35)36)13-23(11-20)33(37,38)39/h5-13,16,29H,14-15H2,1-4H3/t29-/m0/s1.
What are the key properties of 1-[4-[5-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylphenyl]ethanone?
1-[4-[5-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylphenyl]ethanone has a molecular weight of 643.58 g/mol, XLogP of 8.44, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylphenyl]ethanone is sourced from PubChem (CID 130262110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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