(3R)-1-[3-(2-fluoro-4-methylphenyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one

C27H24FN5O2 — CID 58096105

IUPAC(3R)-1-[3-(2-fluoro-4-methylphenyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one
SMILESCc1ccc(-c2cc(C(=O)C[C@@H](C)c3ncn[nH]3)cc(C3=NO[C@H](c4ccccn4)C3)c2)c(F)c1
InChIInChI=1S/C27H24FN5O2/c1-16-6-7-21(22(28)9-16)18-11-19(24-14-26(35-33-24)23-5-3-4-8-29-23)13-20(12-18)25(34)10-17(2)27-30-15-31-32-27/h3-9,11-13,15,17,26H,10,14H2,1-2H3,(H,30,31,32)/t17-,26+/m1/s1
InChIKeySJYQCTFHPIJRHC-QUGAMOGWSA-N
MW469.52 g/mol
LogP5.56
Rot. Bonds7

About (3R)-1-[3-(2-fluoro-4-methylphenyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one

(3R)-1-[3-(2-fluoro-4-methylphenyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one (PubChem CID 58096105) has the molecular formula C27H24FN5O2 and a molecular weight of 469.52 g/mol. Its IUPAC name is (3R)-1-[3-(2-fluoro-4-methylphenyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one.

Molecular Properties

Compound Name(3R)-1-[3-(2-fluoro-4-methylphenyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one
PubChem CID58096105
Molecular FormulaC27H24FN5O2
Molecular Weight469.52 g/mol
Exact Mass469.19
IUPAC Name(3R)-1-[3-(2-fluoro-4-methylphenyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one
SMILESCc1ccc(-c2cc(C(=O)C[C@@H](C)c3ncn[nH]3)cc(C3=NO[C@H](c4ccccn4)C3)c2)c(F)c1
InChIInChI=1S/C27H24FN5O2/c1-16-6-7-21(22(28)9-16)18-11-19(24-14-26(35-33-24)23-5-3-4-8-29-23)13-20(12-18)25(34)10-17(2)27-30-15-31-32-27/h3-9,11-13,15,17,26H,10,14H2,1-2H3,(H,30,31,32)/t17-,26+/m1/s1
InChIKeySJYQCTFHPIJRHC-QUGAMOGWSA-N
XLogP5.56
TPSA93.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.52
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-1-[3-(2-fluoro-4-methylphenyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[3-(2-fluoro-4-methylphenyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one?
The IUPAC name of (3R)-1-[3-(2-fluoro-4-methylphenyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one (CID 58096105) is (3R)-1-[3-(2-fluoro-4-methylphenyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one.
What is the SMILES notation for (3R)-1-[3-(2-fluoro-4-methylphenyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one?
The canonical SMILES for (3R)-1-[3-(2-fluoro-4-methylphenyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one is Cc1ccc(-c2cc(C(=O)C[C@@H](C)c3ncn[nH]3)cc(C3=NO[C@H](c4ccccn4)C3)c2)c(F)c1.
What is the InChIKey of (3R)-1-[3-(2-fluoro-4-methylphenyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one?
The InChIKey is SJYQCTFHPIJRHC-QUGAMOGWSA-N. The full InChI is InChI=1S/C27H24FN5O2/c1-16-6-7-21(22(28)9-16)18-11-19(24-14-26(35-33-24)23-5-3-4-8-29-23)13-20(12-18)25(34)10-17(2)27-30-15-31-32-27/h3-9,11-13,15,17,26H,10,14H2,1-2H3,(H,30,31,32)/t17-,26+/m1/s1.
What are the key properties of (3R)-1-[3-(2-fluoro-4-methylphenyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one?
(3R)-1-[3-(2-fluoro-4-methylphenyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one has a molecular weight of 469.52 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[3-(2-fluoro-4-methylphenyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one is sourced from PubChem (CID 58096105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).