tert-butyl 3-[[2-[3,5-bis(trifluoromethyl)benzoyl]-7-(1,3-thiazol-2-yl)-1,3,4,6,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate

C34H32F6N4O3S — CID 87580305

IUPACtert-butyl 3-[[2-[3,5-bis(trifluoromethyl)benzoyl]-7-(1,3-thiazol-2-yl)-1,3,4,6,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CC2CN3CC(c4nccs4)=CCC3CN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C34H32F6N4O3S/c1-32(2,3)47-31(46)44-17-22(27-6-4-5-7-28(27)44)14-26-18-42-16-20(29-41-10-11-48-29)8-9-25(42)19-43(26)30(45)21-12-23(33(35,36)37)15-24(13-21)34(38,39)40/h4-8,10-13,15,17,25-26H,9,14,16,18-19H2,1-3H3
InChIKeyMNEICDOHVAQQPR-UHFFFAOYSA-N
MW690.71 g/mol
LogP8.14
Rot. Bonds4

About tert-butyl 3-[[2-[3,5-bis(trifluoromethyl)benzoyl]-7-(1,3-thiazol-2-yl)-1,3,4,6,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate

tert-butyl 3-[[2-[3,5-bis(trifluoromethyl)benzoyl]-7-(1,3-thiazol-2-yl)-1,3,4,6,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate (PubChem CID 87580305) has the molecular formula C34H32F6N4O3S and a molecular weight of 690.71 g/mol. Its IUPAC name is tert-butyl 3-[[2-[3,5-bis(trifluoromethyl)benzoyl]-7-(1,3-thiazol-2-yl)-1,3,4,6,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-[3,5-bis(trifluoromethyl)benzoyl]-7-(1,3-thiazol-2-yl)-1,3,4,6,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate
PubChem CID87580305
Molecular FormulaC34H32F6N4O3S
Molecular Weight690.71 g/mol
Exact Mass690.21
IUPAC Nametert-butyl 3-[[2-[3,5-bis(trifluoromethyl)benzoyl]-7-(1,3-thiazol-2-yl)-1,3,4,6,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CC2CN3CC(c4nccs4)=CCC3CN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C34H32F6N4O3S/c1-32(2,3)47-31(46)44-17-22(27-6-4-5-7-28(27)44)14-26-18-42-16-20(29-41-10-11-48-29)8-9-25(42)19-43(26)30(45)21-12-23(33(35,36)37)15-24(13-21)34(38,39)40/h4-8,10-13,15,17,25-26H,9,14,16,18-19H2,1-3H3
InChIKeyMNEICDOHVAQQPR-UHFFFAOYSA-N
XLogP8.14
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.71
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[[2-[3,5-bis(trifluoromethyl)benzoyl]-7-(1,3-thiazol-2-yl)-1,3,4,6,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[3,5-bis(trifluoromethyl)benzoyl]-7-(1,3-thiazol-2-yl)-1,3,4,6,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-[3,5-bis(trifluoromethyl)benzoyl]-7-(1,3-thiazol-2-yl)-1,3,4,6,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate (CID 87580305) is tert-butyl 3-[[2-[3,5-bis(trifluoromethyl)benzoyl]-7-(1,3-thiazol-2-yl)-1,3,4,6,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-[3,5-bis(trifluoromethyl)benzoyl]-7-(1,3-thiazol-2-yl)-1,3,4,6,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-[3,5-bis(trifluoromethyl)benzoyl]-7-(1,3-thiazol-2-yl)-1,3,4,6,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(CC2CN3CC(c4nccs4)=CCC3CN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc21.
What is the InChIKey of tert-butyl 3-[[2-[3,5-bis(trifluoromethyl)benzoyl]-7-(1,3-thiazol-2-yl)-1,3,4,6,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate?
The InChIKey is MNEICDOHVAQQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F6N4O3S/c1-32(2,3)47-31(46)44-17-22(27-6-4-5-7-28(27)44)14-26-18-42-16-20(29-41-10-11-48-29)8-9-25(42)19-43(26)30(45)21-12-23(33(35,36)37)15-24(13-21)34(38,39)40/h4-8,10-13,15,17,25-26H,9,14,16,18-19H2,1-3H3.
What are the key properties of tert-butyl 3-[[2-[3,5-bis(trifluoromethyl)benzoyl]-7-(1,3-thiazol-2-yl)-1,3,4,6,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate?
tert-butyl 3-[[2-[3,5-bis(trifluoromethyl)benzoyl]-7-(1,3-thiazol-2-yl)-1,3,4,6,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate has a molecular weight of 690.71 g/mol, XLogP of 8.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-[3,5-bis(trifluoromethyl)benzoyl]-7-(1,3-thiazol-2-yl)-1,3,4,6,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 87580305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).