benzyl 3-[5-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3,4-oxadiazol-2-yl]morpholine-4-carboxylate

C28H27F3N6O5 — CID 155884253

IUPACbenzyl 3-[5-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3,4-oxadiazol-2-yl]morpholine-4-carboxylate
SMILESCC1=C(c2nnc(C3COCCN3C(=O)OCc3ccccc3)o2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
InChIInChI=1S/C28H27F3N6O5/c1-16-20(26(38)37-23(32-16)21(18-10-6-3-7-11-18)22(35-37)28(29,30)31)25-34-33-24(42-25)19-15-40-13-12-36(19)27(39)41-14-17-8-4-2-5-9-17/h2-11,19,21-23,32,35H,12-15H2,1H3
InChIKeySTRCVRHHABTRJX-UHFFFAOYSA-N
MW584.56 g/mol
LogP3.50
Rot. Bonds5

About benzyl 3-[5-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3,4-oxadiazol-2-yl]morpholine-4-carboxylate

benzyl 3-[5-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3,4-oxadiazol-2-yl]morpholine-4-carboxylate (PubChem CID 155884253) has the molecular formula C28H27F3N6O5 and a molecular weight of 584.56 g/mol. Its IUPAC name is benzyl 3-[5-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3,4-oxadiazol-2-yl]morpholine-4-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[5-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3,4-oxadiazol-2-yl]morpholine-4-carboxylate
PubChem CID155884253
Molecular FormulaC28H27F3N6O5
Molecular Weight584.56 g/mol
Exact Mass584.20
IUPAC Namebenzyl 3-[5-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3,4-oxadiazol-2-yl]morpholine-4-carboxylate
SMILESCC1=C(c2nnc(C3COCCN3C(=O)OCc3ccccc3)o2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
InChIInChI=1S/C28H27F3N6O5/c1-16-20(26(38)37-23(32-16)21(18-10-6-3-7-11-18)22(35-37)28(29,30)31)25-34-33-24(42-25)19-15-40-13-12-36(19)27(39)41-14-17-8-4-2-5-9-17/h2-11,19,21-23,32,35H,12-15H2,1H3
InChIKeySTRCVRHHABTRJX-UHFFFAOYSA-N
XLogP3.50
TPSA122.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.56
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze benzyl 3-[5-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3,4-oxadiazol-2-yl]morpholine-4-carboxylate with MolForge

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Related Compounds

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CID 88963201
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CID 91666877
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CID 104701369
benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012
tert-butyl 5-methyl-2-[4-[5-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]indole-1-carboxylate
CID 77449218
benzyl (2S,4R)-4-fluoro-2-phenylpiperidine-1-carboxylate
CID 140925152
benzyl (2S)-2-(5-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
CID 59548510
5-methyl-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1,3-oxazole-4-carboxylic acid
CID 85274193
(2R)-2-[benzyl(methyl)amino]-1-[(3S)-3-(5-methyl-1,3,4-oxadiazol-2-yl)morpholin-4-yl]propan-1-one
CID 129473486
benzyl (3S)-3-prop-2-ynylmorpholine-4-carboxylate
CID 87302423
benzyl 2-oxo-3-phenylmorpholine-4-carboxylate
CID 10946862
benzyl (2S)-2-(5-tert-butyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
CID 129126731

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[5-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3,4-oxadiazol-2-yl]morpholine-4-carboxylate?
The IUPAC name of benzyl 3-[5-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3,4-oxadiazol-2-yl]morpholine-4-carboxylate (CID 155884253) is benzyl 3-[5-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3,4-oxadiazol-2-yl]morpholine-4-carboxylate.
What is the SMILES notation for benzyl 3-[5-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3,4-oxadiazol-2-yl]morpholine-4-carboxylate?
The canonical SMILES for benzyl 3-[5-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3,4-oxadiazol-2-yl]morpholine-4-carboxylate is CC1=C(c2nnc(C3COCCN3C(=O)OCc3ccccc3)o2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1.
What is the InChIKey of benzyl 3-[5-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3,4-oxadiazol-2-yl]morpholine-4-carboxylate?
The InChIKey is STRCVRHHABTRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O5/c1-16-20(26(38)37-23(32-16)21(18-10-6-3-7-11-18)22(35-37)28(29,30)31)25-34-33-24(42-25)19-15-40-13-12-36(19)27(39)41-14-17-8-4-2-5-9-17/h2-11,19,21-23,32,35H,12-15H2,1H3.
What are the key properties of benzyl 3-[5-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3,4-oxadiazol-2-yl]morpholine-4-carboxylate?
benzyl 3-[5-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3,4-oxadiazol-2-yl]morpholine-4-carboxylate has a molecular weight of 584.56 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[5-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3,4-oxadiazol-2-yl]morpholine-4-carboxylate is sourced from PubChem (CID 155884253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).