3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1-[3-(5-methyl-2-pyridinyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propan-1-one

C29H22F4N4O2 — CID 58095934

IUPAC3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1-[3-(5-methyl-2-pyridinyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propan-1-one
SMILESCc1ccc(-c2cc(C(=O)CCc3ncc(C(F)(F)F)cc3F)cc(C3=NO[C@H](c4ccccn4)C3)c2)nc1
InChIInChI=1S/C29H22F4N4O2/c1-17-5-6-23(35-15-17)18-10-19(26-14-28(39-37-26)25-4-2-3-9-34-25)12-20(11-18)27(38)8-7-24-22(30)13-21(16-36-24)29(31,32)33/h2-6,9-13,15-16,28H,7-8,14H2,1H3/t28-/m0/s1
InChIKeyINZKIJVIEQBGBQ-NDEPHWFRSA-N
MW534.51 g/mol
LogP6.69
Rot. Bonds7

About 3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1-[3-(5-methyl-2-pyridinyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propan-1-one

3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1-[3-(5-methyl-2-pyridinyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propan-1-one (PubChem CID 58095934) has the molecular formula C29H22F4N4O2 and a molecular weight of 534.51 g/mol. Its IUPAC name is 3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1-[3-(5-methyl-2-pyridinyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propan-1-one.

Molecular Properties

Compound Name3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1-[3-(5-methyl-2-pyridinyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propan-1-one
PubChem CID58095934
Molecular FormulaC29H22F4N4O2
Molecular Weight534.51 g/mol
Exact Mass534.17
IUPAC Name3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1-[3-(5-methyl-2-pyridinyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propan-1-one
SMILESCc1ccc(-c2cc(C(=O)CCc3ncc(C(F)(F)F)cc3F)cc(C3=NO[C@H](c4ccccn4)C3)c2)nc1
InChIInChI=1S/C29H22F4N4O2/c1-17-5-6-23(35-15-17)18-10-19(26-14-28(39-37-26)25-4-2-3-9-34-25)12-20(11-18)27(38)8-7-24-22(30)13-21(16-36-24)29(31,32)33/h2-6,9-13,15-16,28H,7-8,14H2,1H3/t28-/m0/s1
InChIKeyINZKIJVIEQBGBQ-NDEPHWFRSA-N
XLogP6.69
TPSA77.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.51
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1-[3-(5-methyl-2-pyridinyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1-[3-(5-methyl-2-pyridinyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propan-1-one?
The IUPAC name of 3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1-[3-(5-methyl-2-pyridinyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propan-1-one (CID 58095934) is 3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1-[3-(5-methyl-2-pyridinyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propan-1-one.
What is the SMILES notation for 3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1-[3-(5-methyl-2-pyridinyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propan-1-one?
The canonical SMILES for 3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1-[3-(5-methyl-2-pyridinyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propan-1-one is Cc1ccc(-c2cc(C(=O)CCc3ncc(C(F)(F)F)cc3F)cc(C3=NO[C@H](c4ccccn4)C3)c2)nc1.
What is the InChIKey of 3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1-[3-(5-methyl-2-pyridinyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propan-1-one?
The InChIKey is INZKIJVIEQBGBQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H22F4N4O2/c1-17-5-6-23(35-15-17)18-10-19(26-14-28(39-37-26)25-4-2-3-9-34-25)12-20(11-18)27(38)8-7-24-22(30)13-21(16-36-24)29(31,32)33/h2-6,9-13,15-16,28H,7-8,14H2,1H3/t28-/m0/s1.
What are the key properties of 3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1-[3-(5-methyl-2-pyridinyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propan-1-one?
3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1-[3-(5-methyl-2-pyridinyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propan-1-one has a molecular weight of 534.51 g/mol, XLogP of 6.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1-[3-(5-methyl-2-pyridinyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propan-1-one is sourced from PubChem (CID 58095934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).