2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(5R)-5-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone

C27H30F3N5O5S — CID 68744134

IUPAC2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(5R)-5-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
SMILESCOc1cc(OC)c([C@H]2CC(c3csc(C4CCN(C(=O)Cn5nc(C(F)(F)F)cc5C)CC4)n3)=NO2)c(OC)c1
InChIInChI=1S/C27H30F3N5O5S/c1-15-9-23(27(28,29)30)32-35(15)13-24(36)34-7-5-16(6-8-34)26-31-19(14-41-26)18-12-22(40-33-18)25-20(38-3)10-17(37-2)11-21(25)39-4/h9-11,14,16,22H,5-8,12-13H2,1-4H3/t22-/m1/s1
InChIKeyVRFDJVDIZBADRD-JOCHJYFZSA-N
MW593.63 g/mol
LogP4.96
Rot. Bonds8

About 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(5R)-5-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone

2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(5R)-5-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (PubChem CID 68744134) has the molecular formula C27H30F3N5O5S and a molecular weight of 593.63 g/mol. Its IUPAC name is 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(5R)-5-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(5R)-5-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
PubChem CID68744134
Molecular FormulaC27H30F3N5O5S
Molecular Weight593.63 g/mol
Exact Mass593.19
IUPAC Name2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(5R)-5-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
SMILESCOc1cc(OC)c([C@H]2CC(c3csc(C4CCN(C(=O)Cn5nc(C(F)(F)F)cc5C)CC4)n3)=NO2)c(OC)c1
InChIInChI=1S/C27H30F3N5O5S/c1-15-9-23(27(28,29)30)32-35(15)13-24(36)34-7-5-16(6-8-34)26-31-19(14-41-26)18-12-22(40-33-18)25-20(38-3)10-17(37-2)11-21(25)39-4/h9-11,14,16,22H,5-8,12-13H2,1-4H3/t22-/m1/s1
InChIKeyVRFDJVDIZBADRD-JOCHJYFZSA-N
XLogP4.96
TPSA100.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.63
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(5R)-5-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2,4-bis[4-[4-[(5R)-5-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]pentan-3-one
CID 174743587
methanethiol;1-[4-[4-[5-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 143838734
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-(2-phenylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 68761082
1-[4-[4-[5-(2-chloro-6-methylsulfanylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 164884109
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(5-propyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 59570250
1-[2-acetyl-4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]diazinan-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 86674466
N-[(5R)-3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-N-phenylacetamide
CID 68744046
2-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(5R)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 66961796
CID 68759988
CID 68759988
1-[2-[4-[4-[5-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-6-methyl-3-(trifluoromethyl)pyridin-2-one
CID 135363528
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-(2,4,6-trimethylphenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 91159287
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(2S)-2-phenyl-2,3-dihydro-1H-pyrrol-4-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 141410817

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(5R)-5-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(5R)-5-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (CID 68744134) is 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(5R)-5-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(5R)-5-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(5R)-5-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is COc1cc(OC)c([C@H]2CC(c3csc(C4CCN(C(=O)Cn5nc(C(F)(F)F)cc5C)CC4)n3)=NO2)c(OC)c1.
What is the InChIKey of 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(5R)-5-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
The InChIKey is VRFDJVDIZBADRD-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H30F3N5O5S/c1-15-9-23(27(28,29)30)32-35(15)13-24(36)34-7-5-16(6-8-34)26-31-19(14-41-26)18-12-22(40-33-18)25-20(38-3)10-17(37-2)11-21(25)39-4/h9-11,14,16,22H,5-8,12-13H2,1-4H3/t22-/m1/s1.
What are the key properties of 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(5R)-5-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(5R)-5-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone has a molecular weight of 593.63 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(5R)-5-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 68744134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).