2,2,2-trifluoro-1-[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone

C29H29F3N4O4 — CID 171488144

IUPAC2,2,2-trifluoro-1-[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESC[C@H](OC1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#CC3=CCN(C(=O)C(F)(F)F)CC3)cc2)on1
InChIInChI=1S/C29H29F3N4O4/c1-20(39-26-4-2-3-17-38-26)27-33-13-16-36(27)19-24-18-25(40-34-24)23-9-7-21(8-10-23)5-6-22-11-14-35(15-12-22)28(37)29(30,31)32/h7-11,13,16,18,20,26H,2-4,12,14-15,17,19H2,1H3/t20-,26?/m0/s1
InChIKeyNCXBUGWARHEMBT-DQUNLGLBSA-N
MW554.57 g/mol
LogP5.26
Rot. Bonds6

About 2,2,2-trifluoro-1-[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone

2,2,2-trifluoro-1-[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 171488144) has the molecular formula C29H29F3N4O4 and a molecular weight of 554.57 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID171488144
Molecular FormulaC29H29F3N4O4
Molecular Weight554.57 g/mol
Exact Mass554.21
IUPAC Name2,2,2-trifluoro-1-[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESC[C@H](OC1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#CC3=CCN(C(=O)C(F)(F)F)CC3)cc2)on1
InChIInChI=1S/C29H29F3N4O4/c1-20(39-26-4-2-3-17-38-26)27-33-13-16-36(27)19-24-18-25(40-34-24)23-9-7-21(8-10-23)5-6-22-11-14-35(15-12-22)28(37)29(30,31)32/h7-11,13,16,18,20,26H,2-4,12,14-15,17,19H2,1H3/t20-,26?/m0/s1
InChIKeyNCXBUGWARHEMBT-DQUNLGLBSA-N
XLogP5.26
TPSA82.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.57
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoro-1-[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone with MolForge

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Related Compounds

5-[4-[3-[[2-[(1~{S})-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]pent-4-yn-1-ol
CID 153592905
4-[(1R,5S,6R)-6-(2-{4-[3-({2-[(1S)-1-hydroxyethyl]-1H-imidazol-1-yl}methyl)-1,2-oxazol-5-yl]phenyl}ethynyl)-3-azabicyclo[3.1.0]hexan-3-yl]butanoic acid
CID 155294517
(1R,5S)-6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexane-3-carbaldehyde
CID 148012274
3-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclobutan-1-ol
CID 149430001
(1S)-1-[1-[[5-[4-[2-(1-aminocyclopropyl)ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 149901902
1-[(1R,5S)-6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxypropan-2-ol
CID 162425466
propan-2-yl (2S)-3-imidazol-1-yl-2-[[5-(4-methylphenyl)-1,2-oxazole-3-carbonyl]amino]propanoate
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CID 145962582
methyl (2S)-2-[[2-[2,6-difluoro-4-(1,2-oxazol-3-yl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 153626375
US20240382465, Example 97
CID 169621761
[3-[(4-Fluorophenyl)methyl]-1,2-oxazol-5-yl]-[2-(1-methylimidazol-2-yl)piperidin-1-yl]methanone
CID 45201349
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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 171488144) is 2,2,2-trifluoro-1-[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is C[C@H](OC1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#CC3=CCN(C(=O)C(F)(F)F)CC3)cc2)on1.
What is the InChIKey of 2,2,2-trifluoro-1-[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is NCXBUGWARHEMBT-DQUNLGLBSA-N. The full InChI is InChI=1S/C29H29F3N4O4/c1-20(39-26-4-2-3-17-38-26)27-33-13-16-36(27)19-24-18-25(40-34-24)23-9-7-21(8-10-23)5-6-22-11-14-35(15-12-22)28(37)29(30,31)32/h7-11,13,16,18,20,26H,2-4,12,14-15,17,19H2,1H3/t20-,26?/m0/s1.
What are the key properties of 2,2,2-trifluoro-1-[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
2,2,2-trifluoro-1-[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 554.57 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 171488144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).