[8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] N-[2-[methyl-[4-(trifluoromethyl)benzoyl]amino]ethyl]-N-(3-morpholin-4-ylpropyl)carbamate

C43H43F3N6O5 — CID 118260715

IUPAC[8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] N-[2-[methyl-[4-(trifluoromethyl)benzoyl]amino]ethyl]-N-(3-morpholin-4-ylpropyl)carbamate
SMILESCN(CCN(CCCN1CCOCC1)C(=O)Oc1c(Cc2ccco2)nc2c(Cc3ccccc3)nc(-c3ccccc3)cn12)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C43H43F3N6O5/c1-49(40(53)33-15-17-34(18-16-33)43(44,45)46)21-22-51(20-9-19-50-23-26-55-27-24-50)42(54)57-41-37(29-35-14-8-25-56-35)48-39-36(28-31-10-4-2-5-11-31)47-38(30-52(39)41)32-12-6-3-7-13-32/h2-8,10-18,25,30H,9,19-24,26-29H2,1H3
InChIKeyOPUPCWJNGPHOBJ-UHFFFAOYSA-N
MW780.85 g/mol
LogP7.49
Rot. Bonds14

About [8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] N-[2-[methyl-[4-(trifluoromethyl)benzoyl]amino]ethyl]-N-(3-morpholin-4-ylpropyl)carbamate

[8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] N-[2-[methyl-[4-(trifluoromethyl)benzoyl]amino]ethyl]-N-(3-morpholin-4-ylpropyl)carbamate (PubChem CID 118260715) has the molecular formula C43H43F3N6O5 and a molecular weight of 780.85 g/mol. Its IUPAC name is [8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] N-[2-[methyl-[4-(trifluoromethyl)benzoyl]amino]ethyl]-N-(3-morpholin-4-ylpropyl)carbamate.

Molecular Properties

Compound Name[8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] N-[2-[methyl-[4-(trifluoromethyl)benzoyl]amino]ethyl]-N-(3-morpholin-4-ylpropyl)carbamate
PubChem CID118260715
Molecular FormulaC43H43F3N6O5
Molecular Weight780.85 g/mol
Exact Mass780.32
IUPAC Name[8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] N-[2-[methyl-[4-(trifluoromethyl)benzoyl]amino]ethyl]-N-(3-morpholin-4-ylpropyl)carbamate
SMILESCN(CCN(CCCN1CCOCC1)C(=O)Oc1c(Cc2ccco2)nc2c(Cc3ccccc3)nc(-c3ccccc3)cn12)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C43H43F3N6O5/c1-49(40(53)33-15-17-34(18-16-33)43(44,45)46)21-22-51(20-9-19-50-23-26-55-27-24-50)42(54)57-41-37(29-35-14-8-25-56-35)48-39-36(28-31-10-4-2-5-11-31)47-38(30-52(39)41)32-12-6-3-7-13-32/h2-8,10-18,25,30H,9,19-24,26-29H2,1H3
InChIKeyOPUPCWJNGPHOBJ-UHFFFAOYSA-N
XLogP7.49
TPSA105.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.85
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] N-[2-[methyl-[4-(trifluoromethyl)benzoyl]amino]ethyl]-N-(3-morpholin-4-ylpropyl)carbamate?
The IUPAC name of [8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] N-[2-[methyl-[4-(trifluoromethyl)benzoyl]amino]ethyl]-N-(3-morpholin-4-ylpropyl)carbamate (CID 118260715) is [8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] N-[2-[methyl-[4-(trifluoromethyl)benzoyl]amino]ethyl]-N-(3-morpholin-4-ylpropyl)carbamate.
What is the SMILES notation for [8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] N-[2-[methyl-[4-(trifluoromethyl)benzoyl]amino]ethyl]-N-(3-morpholin-4-ylpropyl)carbamate?
The canonical SMILES for [8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] N-[2-[methyl-[4-(trifluoromethyl)benzoyl]amino]ethyl]-N-(3-morpholin-4-ylpropyl)carbamate is CN(CCN(CCCN1CCOCC1)C(=O)Oc1c(Cc2ccco2)nc2c(Cc3ccccc3)nc(-c3ccccc3)cn12)C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] N-[2-[methyl-[4-(trifluoromethyl)benzoyl]amino]ethyl]-N-(3-morpholin-4-ylpropyl)carbamate?
The InChIKey is OPUPCWJNGPHOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43F3N6O5/c1-49(40(53)33-15-17-34(18-16-33)43(44,45)46)21-22-51(20-9-19-50-23-26-55-27-24-50)42(54)57-41-37(29-35-14-8-25-56-35)48-39-36(28-31-10-4-2-5-11-31)47-38(30-52(39)41)32-12-6-3-7-13-32/h2-8,10-18,25,30H,9,19-24,26-29H2,1H3.
What are the key properties of [8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] N-[2-[methyl-[4-(trifluoromethyl)benzoyl]amino]ethyl]-N-(3-morpholin-4-ylpropyl)carbamate?
[8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] N-[2-[methyl-[4-(trifluoromethyl)benzoyl]amino]ethyl]-N-(3-morpholin-4-ylpropyl)carbamate has a molecular weight of 780.85 g/mol, XLogP of 7.49, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] N-[2-[methyl-[4-(trifluoromethyl)benzoyl]amino]ethyl]-N-(3-morpholin-4-ylpropyl)carbamate is sourced from PubChem (CID 118260715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).