[(3R,7R,8aS)-2-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] 3,5-bis(trifluoromethyl)benzoate

C34H25F12N3O3 — CID 90874100

IUPAC[(3R,7R,8aS)-2-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] 3,5-bis(trifluoromethyl)benzoate
SMILESO=C(O[C@@H]1C[C@H]2CN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](Cc3c[nH]c4ccccc34)CN2C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C34H25F12N3O3/c35-31(36,37)20-5-17(6-21(10-20)32(38,39)40)29(50)49-15-24-12-26(16-48(24)14-25(49)9-19-13-47-28-4-2-1-3-27(19)28)52-30(51)18-7-22(33(41,42)43)11-23(8-18)34(44,45)46/h1-8,10-11,13,24-26,47H,9,12,14-16H2/t24-,25+,26+/m0/s1
InChIKeyCUXHJRCBBKPXJV-JIMJEQGWSA-N
MW751.57 g/mol
LogP8.61
Rot. Bonds5

About [(3R,7R,8aS)-2-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] 3,5-bis(trifluoromethyl)benzoate

[(3R,7R,8aS)-2-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] 3,5-bis(trifluoromethyl)benzoate (PubChem CID 90874100) has the molecular formula C34H25F12N3O3 and a molecular weight of 751.57 g/mol. Its IUPAC name is [(3R,7R,8aS)-2-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] 3,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(3R,7R,8aS)-2-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] 3,5-bis(trifluoromethyl)benzoate
PubChem CID90874100
Molecular FormulaC34H25F12N3O3
Molecular Weight751.57 g/mol
Exact Mass751.17
IUPAC Name[(3R,7R,8aS)-2-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] 3,5-bis(trifluoromethyl)benzoate
SMILESO=C(O[C@@H]1C[C@H]2CN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](Cc3c[nH]c4ccccc34)CN2C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C34H25F12N3O3/c35-31(36,37)20-5-17(6-21(10-20)32(38,39)40)29(50)49-15-24-12-26(16-48(24)14-25(49)9-19-13-47-28-4-2-1-3-27(19)28)52-30(51)18-7-22(33(41,42)43)11-23(8-18)34(44,45)46/h1-8,10-11,13,24-26,47H,9,12,14-16H2/t24-,25+,26+/m0/s1
InChIKeyCUXHJRCBBKPXJV-JIMJEQGWSA-N
XLogP8.61
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.57
LogP ≤ 58.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3R,7R,8aS)-2-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] 3,5-bis(trifluoromethyl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,7R,8aS)-2-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] 3,5-bis(trifluoromethyl)benzoate?
The IUPAC name of [(3R,7R,8aS)-2-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] 3,5-bis(trifluoromethyl)benzoate (CID 90874100) is [(3R,7R,8aS)-2-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] 3,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for [(3R,7R,8aS)-2-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] 3,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for [(3R,7R,8aS)-2-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] 3,5-bis(trifluoromethyl)benzoate is O=C(O[C@@H]1C[C@H]2CN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](Cc3c[nH]c4ccccc34)CN2C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [(3R,7R,8aS)-2-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] 3,5-bis(trifluoromethyl)benzoate?
The InChIKey is CUXHJRCBBKPXJV-JIMJEQGWSA-N. The full InChI is InChI=1S/C34H25F12N3O3/c35-31(36,37)20-5-17(6-21(10-20)32(38,39)40)29(50)49-15-24-12-26(16-48(24)14-25(49)9-19-13-47-28-4-2-1-3-27(19)28)52-30(51)18-7-22(33(41,42)43)11-23(8-18)34(44,45)46/h1-8,10-11,13,24-26,47H,9,12,14-16H2/t24-,25+,26+/m0/s1.
What are the key properties of [(3R,7R,8aS)-2-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] 3,5-bis(trifluoromethyl)benzoate?
[(3R,7R,8aS)-2-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] 3,5-bis(trifluoromethyl)benzoate has a molecular weight of 751.57 g/mol, XLogP of 8.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,7R,8aS)-2-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] 3,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 90874100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).