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

C34H28F6N2O4 — CID 130262109

IUPAC1-[4-[3-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-4-methoxyphenyl]-3-methylphenyl]ethanone
SMILESCOc1ccc(-c2cc(-c3ccc(C(C)=O)cc3C)ccc2OC)c(CC2=NO[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)n1
InChIInChI=1S/C34H28F6N2O4/c1-18-11-20(19(2)43)5-7-26(18)21-6-9-30(44-3)28(14-21)27-8-10-32(45-4)41-29(27)16-25-17-31(46-42-25)22-12-23(33(35,36)37)15-24(13-22)34(38,39)40/h5-15,31H,16-17H2,1-4H3/t31-/m0/s1
InChIKeyXYWXBZUALXWVTC-HKBQPEDESA-N
MW642.60 g/mol
LogP9.04
Rot. Bonds8

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

1-[4-[3-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-4-methoxyphenyl]-3-methylphenyl]ethanone (PubChem CID 130262109) has the molecular formula C34H28F6N2O4 and a molecular weight of 642.60 g/mol. Its IUPAC name is 1-[4-[3-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-4-methoxyphenyl]-3-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-4-methoxyphenyl]-3-methylphenyl]ethanone
PubChem CID130262109
Molecular FormulaC34H28F6N2O4
Molecular Weight642.60 g/mol
Exact Mass642.20
IUPAC Name1-[4-[3-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-4-methoxyphenyl]-3-methylphenyl]ethanone
SMILESCOc1ccc(-c2cc(-c3ccc(C(C)=O)cc3C)ccc2OC)c(CC2=NO[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)n1
InChIInChI=1S/C34H28F6N2O4/c1-18-11-20(19(2)43)5-7-26(18)21-6-9-30(44-3)28(14-21)27-8-10-32(45-4)41-29(27)16-25-17-31(46-42-25)22-12-23(33(35,36)37)15-24(13-22)34(38,39)40/h5-15,31H,16-17H2,1-4H3/t31-/m0/s1
InChIKeyXYWXBZUALXWVTC-HKBQPEDESA-N
XLogP9.04
TPSA70.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.60
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-4-methoxyphenyl]-3-methylphenyl]ethanone?
The IUPAC name of 1-[4-[3-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-4-methoxyphenyl]-3-methylphenyl]ethanone (CID 130262109) is 1-[4-[3-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-4-methoxyphenyl]-3-methylphenyl]ethanone.
What is the SMILES notation for 1-[4-[3-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-4-methoxyphenyl]-3-methylphenyl]ethanone?
The canonical SMILES for 1-[4-[3-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-4-methoxyphenyl]-3-methylphenyl]ethanone is COc1ccc(-c2cc(-c3ccc(C(C)=O)cc3C)ccc2OC)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-[3-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-4-methoxyphenyl]-3-methylphenyl]ethanone?
The InChIKey is XYWXBZUALXWVTC-HKBQPEDESA-N. The full InChI is InChI=1S/C34H28F6N2O4/c1-18-11-20(19(2)43)5-7-26(18)21-6-9-30(44-3)28(14-21)27-8-10-32(45-4)41-29(27)16-25-17-31(46-42-25)22-12-23(33(35,36)37)15-24(13-22)34(38,39)40/h5-15,31H,16-17H2,1-4H3/t31-/m0/s1.
What are the key properties of 1-[4-[3-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-4-methoxyphenyl]-3-methylphenyl]ethanone?
1-[4-[3-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-4-methoxyphenyl]-3-methylphenyl]ethanone has a molecular weight of 642.60 g/mol, XLogP of 9.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-4-methoxyphenyl]-3-methylphenyl]ethanone is sourced from PubChem (CID 130262109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).