1,1,1-trifluoro-3-[1-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclopropyl]propan-2-one

C28H28F3N3O4 — CID 163429131

IUPAC1,1,1-trifluoro-3-[1-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclopropyl]propan-2-one
SMILESC[C@H](OC1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#CC3(CC(=O)C(F)(F)F)CC3)cc2)on1
InChIInChI=1S/C28H28F3N3O4/c1-19(37-25-4-2-3-15-36-25)26-32-13-14-34(26)18-22-16-23(38-33-22)21-7-5-20(6-8-21)9-10-27(11-12-27)17-24(35)28(29,30)31/h5-8,13-14,16,19,25H,2-4,11-12,15,17-18H2,1H3/t19-,25?/m0/s1
InChIKeyUQKCJCCHERPGRQ-UBDBMELISA-N
MW527.54 g/mol
LogP5.84
Rot. Bonds8

About 1,1,1-trifluoro-3-[1-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclopropyl]propan-2-one

1,1,1-trifluoro-3-[1-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclopropyl]propan-2-one (PubChem CID 163429131) has the molecular formula C28H28F3N3O4 and a molecular weight of 527.54 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[1-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclopropyl]propan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[1-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclopropyl]propan-2-one
PubChem CID163429131
Molecular FormulaC28H28F3N3O4
Molecular Weight527.54 g/mol
Exact Mass527.20
IUPAC Name1,1,1-trifluoro-3-[1-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclopropyl]propan-2-one
SMILESC[C@H](OC1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#CC3(CC(=O)C(F)(F)F)CC3)cc2)on1
InChIInChI=1S/C28H28F3N3O4/c1-19(37-25-4-2-3-15-36-25)26-32-13-14-34(26)18-22-16-23(38-33-22)21-7-5-20(6-8-21)9-10-27(11-12-27)17-24(35)28(29,30)31/h5-8,13-14,16,19,25H,2-4,11-12,15,17-18H2,1H3/t19-,25?/m0/s1
InChIKeyUQKCJCCHERPGRQ-UBDBMELISA-N
XLogP5.84
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.54
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1,1,1-trifluoro-3-[1-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclopropyl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[1-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclopropyl]propan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-[1-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclopropyl]propan-2-one (CID 163429131) is 1,1,1-trifluoro-3-[1-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclopropyl]propan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-[1-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclopropyl]propan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-[1-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclopropyl]propan-2-one is C[C@H](OC1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#CC3(CC(=O)C(F)(F)F)CC3)cc2)on1.
What is the InChIKey of 1,1,1-trifluoro-3-[1-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclopropyl]propan-2-one?
The InChIKey is UQKCJCCHERPGRQ-UBDBMELISA-N. The full InChI is InChI=1S/C28H28F3N3O4/c1-19(37-25-4-2-3-15-36-25)26-32-13-14-34(26)18-22-16-23(38-33-22)21-7-5-20(6-8-21)9-10-27(11-12-27)17-24(35)28(29,30)31/h5-8,13-14,16,19,25H,2-4,11-12,15,17-18H2,1H3/t19-,25?/m0/s1.
What are the key properties of 1,1,1-trifluoro-3-[1-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclopropyl]propan-2-one?
1,1,1-trifluoro-3-[1-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclopropyl]propan-2-one has a molecular weight of 527.54 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[1-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclopropyl]propan-2-one is sourced from PubChem (CID 163429131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).