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

C33H24F9N3O3 — CID 130262385

IUPAC1-[4-[5-[4-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylphenyl]ethanone
SMILESCOc1ncc(-c2ccc(C(C)=O)cc2C)cc1-c1cnc(C(F)(F)F)cc1CC1=NO[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C33H24F9N3O3/c1-16-6-18(17(2)46)4-5-25(16)21-10-26(30(47-3)44-14-21)27-15-43-29(33(40,41)42)11-19(27)9-24-13-28(48-45-24)20-7-22(31(34,35)36)12-23(8-20)32(37,38)39/h4-8,10-12,14-15,28H,9,13H2,1-3H3/t28-/m0/s1
InChIKeyUINHVQVPEPSABN-NDEPHWFRSA-N
MW681.56 g/mol
LogP9.45
Rot. Bonds7

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

1-[4-[5-[4-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylphenyl]ethanone (PubChem CID 130262385) has the molecular formula C33H24F9N3O3 and a molecular weight of 681.56 g/mol. Its IUPAC name is 1-[4-[5-[4-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[5-[4-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylphenyl]ethanone
PubChem CID130262385
Molecular FormulaC33H24F9N3O3
Molecular Weight681.56 g/mol
Exact Mass681.17
IUPAC Name1-[4-[5-[4-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylphenyl]ethanone
SMILESCOc1ncc(-c2ccc(C(C)=O)cc2C)cc1-c1cnc(C(F)(F)F)cc1CC1=NO[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C33H24F9N3O3/c1-16-6-18(17(2)46)4-5-25(16)21-10-26(30(47-3)44-14-21)27-15-43-29(33(40,41)42)11-19(27)9-24-13-28(48-45-24)20-7-22(31(34,35)36)12-23(8-20)32(37,38)39/h4-8,10-12,14-15,28H,9,13H2,1-3H3/t28-/m0/s1
InChIKeyUINHVQVPEPSABN-NDEPHWFRSA-N
XLogP9.45
TPSA73.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.56
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[5-[4-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)-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-[4-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylphenyl]ethanone?
The IUPAC name of 1-[4-[5-[4-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylphenyl]ethanone (CID 130262385) is 1-[4-[5-[4-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylphenyl]ethanone.
What is the SMILES notation for 1-[4-[5-[4-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylphenyl]ethanone?
The canonical SMILES for 1-[4-[5-[4-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylphenyl]ethanone is COc1ncc(-c2ccc(C(C)=O)cc2C)cc1-c1cnc(C(F)(F)F)cc1CC1=NO[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-[4-[5-[4-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylphenyl]ethanone?
The InChIKey is UINHVQVPEPSABN-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H24F9N3O3/c1-16-6-18(17(2)46)4-5-25(16)21-10-26(30(47-3)44-14-21)27-15-43-29(33(40,41)42)11-19(27)9-24-13-28(48-45-24)20-7-22(31(34,35)36)12-23(8-20)32(37,38)39/h4-8,10-12,14-15,28H,9,13H2,1-3H3/t28-/m0/s1.
What are the key properties of 1-[4-[5-[4-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylphenyl]ethanone?
1-[4-[5-[4-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylphenyl]ethanone has a molecular weight of 681.56 g/mol, XLogP of 9.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[4-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylphenyl]ethanone is sourced from PubChem (CID 130262385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).