5-methyl-2-phenyl-4-[2-[4-[1-[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]ethenyl]phenoxy]ethyl]-1,3-oxazole

C29H27F3N4O2 — CID 142849362

IUPAC5-methyl-2-phenyl-4-[2-[4-[1-[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]ethenyl]phenoxy]ethyl]-1,3-oxazole
SMILESC=C(c1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)[C@@H]1CCCN1c1nccc(C(F)(F)F)n1
InChIInChI=1S/C29H27F3N4O2/c1-19(25-9-6-17-36(25)28-33-16-14-26(35-28)29(30,31)32)21-10-12-23(13-11-21)37-18-15-24-20(2)38-27(34-24)22-7-4-3-5-8-22/h3-5,7-8,10-14,16,25H,1,6,9,15,17-18H2,2H3/t25-/m0/s1
InChIKeyWQSRHSKFQSYRJR-VWLOTQADSA-N
MW520.56 g/mol
LogP6.76
Rot. Bonds8

About 5-methyl-2-phenyl-4-[2-[4-[1-[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]ethenyl]phenoxy]ethyl]-1,3-oxazole

5-methyl-2-phenyl-4-[2-[4-[1-[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]ethenyl]phenoxy]ethyl]-1,3-oxazole (PubChem CID 142849362) has the molecular formula C29H27F3N4O2 and a molecular weight of 520.56 g/mol. Its IUPAC name is 5-methyl-2-phenyl-4-[2-[4-[1-[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]ethenyl]phenoxy]ethyl]-1,3-oxazole.

Molecular Properties

Compound Name5-methyl-2-phenyl-4-[2-[4-[1-[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]ethenyl]phenoxy]ethyl]-1,3-oxazole
PubChem CID142849362
Molecular FormulaC29H27F3N4O2
Molecular Weight520.56 g/mol
Exact Mass520.21
IUPAC Name5-methyl-2-phenyl-4-[2-[4-[1-[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]ethenyl]phenoxy]ethyl]-1,3-oxazole
SMILESC=C(c1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)[C@@H]1CCCN1c1nccc(C(F)(F)F)n1
InChIInChI=1S/C29H27F3N4O2/c1-19(25-9-6-17-36(25)28-33-16-14-26(35-28)29(30,31)32)21-10-12-23(13-11-21)37-18-15-24-20(2)38-27(34-24)22-7-4-3-5-8-22/h3-5,7-8,10-14,16,25H,1,6,9,15,17-18H2,2H3/t25-/m0/s1
InChIKeyWQSRHSKFQSYRJR-VWLOTQADSA-N
XLogP6.76
TPSA64.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.56
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carboxylic acid
CID 58977671
(2R)-2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-5-[4-(trifluoromethyl)pyrimidin-2-yl]-5-azaspiro[2.4]heptane-7-carboxylic acid
CID 142849466
4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]sulfamoyl]benzoic acid
CID 22087435
1-O-tert-butyl 3-O-ethyl (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-1,3-dicarboxylate;(3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
CID 160994768
2,2,2-trifluoro-N-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-enyl]-N-[(2S)-1-oxopent-4-en-2-yl]acetamide
CID 89226116
ethyl (3S,4S)-4-[[4-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate
CID 58977310
4-[2-[4-(chloromethyl)phenoxy]ethyl]-5-methyl-2-phenyl-1,3-oxazole
CID 11809594
5-methyl-4-[2-[4-(4-methyl-2,5-dihydro-1H-pyrrol-3-yl)phenoxy]ethyl]-2-phenyl-1,3-oxazole
CID 58977394
(2R)-1-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]azetidine-2-carboxylic acid
CID 25071550
3,4-difluoro-N-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]aniline
CID 141081062
5-methyl-4-[2-[4-(5-methylpyrrolidin-2-yl)phenoxy]ethyl]-2-phenyl-1,3-oxazole
CID 21051422
methyl 1-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-2-carboxylate
CID 69172754

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-phenyl-4-[2-[4-[1-[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]ethenyl]phenoxy]ethyl]-1,3-oxazole?
The IUPAC name of 5-methyl-2-phenyl-4-[2-[4-[1-[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]ethenyl]phenoxy]ethyl]-1,3-oxazole (CID 142849362) is 5-methyl-2-phenyl-4-[2-[4-[1-[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]ethenyl]phenoxy]ethyl]-1,3-oxazole.
What is the SMILES notation for 5-methyl-2-phenyl-4-[2-[4-[1-[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]ethenyl]phenoxy]ethyl]-1,3-oxazole?
The canonical SMILES for 5-methyl-2-phenyl-4-[2-[4-[1-[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]ethenyl]phenoxy]ethyl]-1,3-oxazole is C=C(c1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)[C@@H]1CCCN1c1nccc(C(F)(F)F)n1.
What is the InChIKey of 5-methyl-2-phenyl-4-[2-[4-[1-[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]ethenyl]phenoxy]ethyl]-1,3-oxazole?
The InChIKey is WQSRHSKFQSYRJR-VWLOTQADSA-N. The full InChI is InChI=1S/C29H27F3N4O2/c1-19(25-9-6-17-36(25)28-33-16-14-26(35-28)29(30,31)32)21-10-12-23(13-11-21)37-18-15-24-20(2)38-27(34-24)22-7-4-3-5-8-22/h3-5,7-8,10-14,16,25H,1,6,9,15,17-18H2,2H3/t25-/m0/s1.
What are the key properties of 5-methyl-2-phenyl-4-[2-[4-[1-[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]ethenyl]phenoxy]ethyl]-1,3-oxazole?
5-methyl-2-phenyl-4-[2-[4-[1-[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]ethenyl]phenoxy]ethyl]-1,3-oxazole has a molecular weight of 520.56 g/mol, XLogP of 6.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-phenyl-4-[2-[4-[1-[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]ethenyl]phenoxy]ethyl]-1,3-oxazole is sourced from PubChem (CID 142849362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).