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

C32H25F6N3O3 — CID 130263633

IUPAC1-[4-[6-methoxy-5-[4-(trifluoromethyl)-2-[[(5S)-5-[2-(trifluoromethyl)-4-pyridinyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]phenyl]-3-pyridinyl]-3-methylphenyl]ethanone
SMILESCOc1ncc(-c2ccc(C(C)=O)cc2C)cc1-c1ccc(C(F)(F)F)cc1CC1=NO[C@H](c2ccnc(C(F)(F)F)c2)C1
InChIInChI=1S/C32H25F6N3O3/c1-17-10-19(18(2)42)4-6-25(17)22-13-27(30(43-3)40-16-22)26-7-5-23(31(33,34)35)11-21(26)12-24-15-28(44-41-24)20-8-9-39-29(14-20)32(36,37)38/h4-11,13-14,16,28H,12,15H2,1-3H3/t28-/m0/s1
InChIKeySWLOKYGZYPLZQV-NDEPHWFRSA-N
MW613.56 g/mol
LogP8.43
Rot. Bonds7

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

1-[4-[6-methoxy-5-[4-(trifluoromethyl)-2-[[(5S)-5-[2-(trifluoromethyl)-4-pyridinyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]phenyl]-3-pyridinyl]-3-methylphenyl]ethanone (PubChem CID 130263633) has the molecular formula C32H25F6N3O3 and a molecular weight of 613.56 g/mol. Its IUPAC name is 1-[4-[6-methoxy-5-[4-(trifluoromethyl)-2-[[(5S)-5-[2-(trifluoromethyl)-4-pyridinyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]phenyl]-3-pyridinyl]-3-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[6-methoxy-5-[4-(trifluoromethyl)-2-[[(5S)-5-[2-(trifluoromethyl)-4-pyridinyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]phenyl]-3-pyridinyl]-3-methylphenyl]ethanone
PubChem CID130263633
Molecular FormulaC32H25F6N3O3
Molecular Weight613.56 g/mol
Exact Mass613.18
IUPAC Name1-[4-[6-methoxy-5-[4-(trifluoromethyl)-2-[[(5S)-5-[2-(trifluoromethyl)-4-pyridinyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]phenyl]-3-pyridinyl]-3-methylphenyl]ethanone
SMILESCOc1ncc(-c2ccc(C(C)=O)cc2C)cc1-c1ccc(C(F)(F)F)cc1CC1=NO[C@H](c2ccnc(C(F)(F)F)c2)C1
InChIInChI=1S/C32H25F6N3O3/c1-17-10-19(18(2)42)4-6-25(17)22-13-27(30(43-3)40-16-22)26-7-5-23(31(33,34)35)11-21(26)12-24-15-28(44-41-24)20-8-9-39-29(14-20)32(36,37)38/h4-11,13-14,16,28H,12,15H2,1-3H3/t28-/m0/s1
InChIKeySWLOKYGZYPLZQV-NDEPHWFRSA-N
XLogP8.43
TPSA73.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.56
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-methoxy-5-[4-(trifluoromethyl)-2-[[(5S)-5-[2-(trifluoromethyl)-4-pyridinyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]phenyl]-3-pyridinyl]-3-methylphenyl]ethanone?
The IUPAC name of 1-[4-[6-methoxy-5-[4-(trifluoromethyl)-2-[[(5S)-5-[2-(trifluoromethyl)-4-pyridinyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]phenyl]-3-pyridinyl]-3-methylphenyl]ethanone (CID 130263633) is 1-[4-[6-methoxy-5-[4-(trifluoromethyl)-2-[[(5S)-5-[2-(trifluoromethyl)-4-pyridinyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]phenyl]-3-pyridinyl]-3-methylphenyl]ethanone.
What is the SMILES notation for 1-[4-[6-methoxy-5-[4-(trifluoromethyl)-2-[[(5S)-5-[2-(trifluoromethyl)-4-pyridinyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]phenyl]-3-pyridinyl]-3-methylphenyl]ethanone?
The canonical SMILES for 1-[4-[6-methoxy-5-[4-(trifluoromethyl)-2-[[(5S)-5-[2-(trifluoromethyl)-4-pyridinyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]phenyl]-3-pyridinyl]-3-methylphenyl]ethanone is COc1ncc(-c2ccc(C(C)=O)cc2C)cc1-c1ccc(C(F)(F)F)cc1CC1=NO[C@H](c2ccnc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-[4-[6-methoxy-5-[4-(trifluoromethyl)-2-[[(5S)-5-[2-(trifluoromethyl)-4-pyridinyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]phenyl]-3-pyridinyl]-3-methylphenyl]ethanone?
The InChIKey is SWLOKYGZYPLZQV-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H25F6N3O3/c1-17-10-19(18(2)42)4-6-25(17)22-13-27(30(43-3)40-16-22)26-7-5-23(31(33,34)35)11-21(26)12-24-15-28(44-41-24)20-8-9-39-29(14-20)32(36,37)38/h4-11,13-14,16,28H,12,15H2,1-3H3/t28-/m0/s1.
What are the key properties of 1-[4-[6-methoxy-5-[4-(trifluoromethyl)-2-[[(5S)-5-[2-(trifluoromethyl)-4-pyridinyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]phenyl]-3-pyridinyl]-3-methylphenyl]ethanone?
1-[4-[6-methoxy-5-[4-(trifluoromethyl)-2-[[(5S)-5-[2-(trifluoromethyl)-4-pyridinyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]phenyl]-3-pyridinyl]-3-methylphenyl]ethanone has a molecular weight of 613.56 g/mol, XLogP of 8.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-methoxy-5-[4-(trifluoromethyl)-2-[[(5S)-5-[2-(trifluoromethyl)-4-pyridinyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]phenyl]-3-pyridinyl]-3-methylphenyl]ethanone is sourced from PubChem (CID 130263633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).