2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(6,7,8,9-tetramethyl-1,5-dihydro-2,4-benzodioxepin-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone

C28H33F3N4O3S — CID 130318051

IUPAC2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(6,7,8,9-tetramethyl-1,5-dihydro-2,4-benzodioxepin-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
SMILESCc1cc(C(F)(F)F)n(CC(=O)N2CCC(c3nc(C4OCc5c(C)c(C)c(C)c(C)c5CO4)cs3)CC2)n1
InChIInChI=1S/C28H33F3N4O3S/c1-15-10-24(28(29,30)31)35(33-15)11-25(36)34-8-6-20(7-9-34)26-32-23(14-39-26)27-37-12-21-18(4)16(2)17(3)19(5)22(21)13-38-27/h10,14,20,27H,6-9,11-13H2,1-5H3
InChIKeyRTXOJBDIKPTSFQ-UHFFFAOYSA-N
MW562.66 g/mol
LogP6.05
Rot. Bonds4

About 2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(6,7,8,9-tetramethyl-1,5-dihydro-2,4-benzodioxepin-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone

2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(6,7,8,9-tetramethyl-1,5-dihydro-2,4-benzodioxepin-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (PubChem CID 130318051) has the molecular formula C28H33F3N4O3S and a molecular weight of 562.66 g/mol. Its IUPAC name is 2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(6,7,8,9-tetramethyl-1,5-dihydro-2,4-benzodioxepin-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(6,7,8,9-tetramethyl-1,5-dihydro-2,4-benzodioxepin-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
PubChem CID130318051
Molecular FormulaC28H33F3N4O3S
Molecular Weight562.66 g/mol
Exact Mass562.22
IUPAC Name2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(6,7,8,9-tetramethyl-1,5-dihydro-2,4-benzodioxepin-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
SMILESCc1cc(C(F)(F)F)n(CC(=O)N2CCC(c3nc(C4OCc5c(C)c(C)c(C)c(C)c5CO4)cs3)CC2)n1
InChIInChI=1S/C28H33F3N4O3S/c1-15-10-24(28(29,30)31)35(33-15)11-25(36)34-8-6-20(7-9-34)26-32-23(14-39-26)27-37-12-21-18(4)16(2)17(3)19(5)22(21)13-38-27/h10,14,20,27H,6-9,11-13H2,1-5H3
InChIKeyRTXOJBDIKPTSFQ-UHFFFAOYSA-N
XLogP6.05
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.66
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(6,7,8,9-tetramethyl-1,5-dihydro-2,4-benzodioxepin-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(5-phenyl-2,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 90897921
1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanone
CID 95801688
[3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-9-nitro-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate
CID 129239621
1-[4-[4-(hydroxyiminomethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 86631243
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(5S)-5-phenyl-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 90716860
[3-[2-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-7-fluoro-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate
CID 129239683
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,2-oxazole]-3'-yl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 68746360
[2-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl] hydrogen carbonate
CID 66911566
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
N-[3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2,5-dihydro-1,2-oxazol-5-yl]-N-phenylacetamide
CID 91575393
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(6,7,8,9-tetramethyl-1,5-dihydro-2,4-benzodioxepin-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(6,7,8,9-tetramethyl-1,5-dihydro-2,4-benzodioxepin-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (CID 130318051) is 2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(6,7,8,9-tetramethyl-1,5-dihydro-2,4-benzodioxepin-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(6,7,8,9-tetramethyl-1,5-dihydro-2,4-benzodioxepin-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(6,7,8,9-tetramethyl-1,5-dihydro-2,4-benzodioxepin-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is Cc1cc(C(F)(F)F)n(CC(=O)N2CCC(c3nc(C4OCc5c(C)c(C)c(C)c(C)c5CO4)cs3)CC2)n1.
What is the InChIKey of 2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(6,7,8,9-tetramethyl-1,5-dihydro-2,4-benzodioxepin-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
The InChIKey is RTXOJBDIKPTSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N4O3S/c1-15-10-24(28(29,30)31)35(33-15)11-25(36)34-8-6-20(7-9-34)26-32-23(14-39-26)27-37-12-21-18(4)16(2)17(3)19(5)22(21)13-38-27/h10,14,20,27H,6-9,11-13H2,1-5H3.
What are the key properties of 2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(6,7,8,9-tetramethyl-1,5-dihydro-2,4-benzodioxepin-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(6,7,8,9-tetramethyl-1,5-dihydro-2,4-benzodioxepin-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone has a molecular weight of 562.66 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(6,7,8,9-tetramethyl-1,5-dihydro-2,4-benzodioxepin-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 130318051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).