N-benzyl-7-(4-bromo-3-chlorobenzoyl)-3-oxo-2-[4-[(2R)-2-(trifluoromethyl)morpholin-4-yl]phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide

C32H28BrClF3N5O4 — CID 165414014

IUPACN-benzyl-7-(4-bromo-3-chlorobenzoyl)-3-oxo-2-[4-[(2R)-2-(trifluoromethyl)morpholin-4-yl]phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
SMILESO=C(NCc1ccccc1)c1c2n(c(=O)n1-c1ccc(N3CCO[C@@H](C(F)(F)F)C3)cc1)CCN(C(=O)c1ccc(Br)c(Cl)c1)C2
InChIInChI=1S/C32H28BrClF3N5O4/c33-24-11-6-21(16-25(24)34)30(44)40-12-13-41-26(18-40)28(29(43)38-17-20-4-2-1-3-5-20)42(31(41)45)23-9-7-22(8-10-23)39-14-15-46-27(19-39)32(35,36)37/h1-11,16,27H,12-15,17-19H2,(H,38,43)/t27-/m1/s1
InChIKeyHXGZWSIODIUEMP-HHHXNRCGSA-N
MW718.96 g/mol
LogP5.41
Rot. Bonds6

About N-benzyl-7-(4-bromo-3-chlorobenzoyl)-3-oxo-2-[4-[(2R)-2-(trifluoromethyl)morpholin-4-yl]phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide

N-benzyl-7-(4-bromo-3-chlorobenzoyl)-3-oxo-2-[4-[(2R)-2-(trifluoromethyl)morpholin-4-yl]phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide (PubChem CID 165414014) has the molecular formula C32H28BrClF3N5O4 and a molecular weight of 718.96 g/mol. Its IUPAC name is N-benzyl-7-(4-bromo-3-chlorobenzoyl)-3-oxo-2-[4-[(2R)-2-(trifluoromethyl)morpholin-4-yl]phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-7-(4-bromo-3-chlorobenzoyl)-3-oxo-2-[4-[(2R)-2-(trifluoromethyl)morpholin-4-yl]phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
PubChem CID165414014
Molecular FormulaC32H28BrClF3N5O4
Molecular Weight718.96 g/mol
Exact Mass717.10
IUPAC NameN-benzyl-7-(4-bromo-3-chlorobenzoyl)-3-oxo-2-[4-[(2R)-2-(trifluoromethyl)morpholin-4-yl]phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
SMILESO=C(NCc1ccccc1)c1c2n(c(=O)n1-c1ccc(N3CCO[C@@H](C(F)(F)F)C3)cc1)CCN(C(=O)c1ccc(Br)c(Cl)c1)C2
InChIInChI=1S/C32H28BrClF3N5O4/c33-24-11-6-21(16-25(24)34)30(44)40-12-13-41-26(18-40)28(29(43)38-17-20-4-2-1-3-5-20)42(31(41)45)23-9-7-22(8-10-23)39-14-15-46-27(19-39)32(35,36)37/h1-11,16,27H,12-15,17-19H2,(H,38,43)/t27-/m1/s1
InChIKeyHXGZWSIODIUEMP-HHHXNRCGSA-N
XLogP5.41
TPSA88.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.96
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-7-(4-bromo-3-chlorobenzoyl)-3-oxo-2-[4-[(2R)-2-(trifluoromethyl)morpholin-4-yl]phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
The IUPAC name of N-benzyl-7-(4-bromo-3-chlorobenzoyl)-3-oxo-2-[4-[(2R)-2-(trifluoromethyl)morpholin-4-yl]phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide (CID 165414014) is N-benzyl-7-(4-bromo-3-chlorobenzoyl)-3-oxo-2-[4-[(2R)-2-(trifluoromethyl)morpholin-4-yl]phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide.
What is the SMILES notation for N-benzyl-7-(4-bromo-3-chlorobenzoyl)-3-oxo-2-[4-[(2R)-2-(trifluoromethyl)morpholin-4-yl]phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
The canonical SMILES for N-benzyl-7-(4-bromo-3-chlorobenzoyl)-3-oxo-2-[4-[(2R)-2-(trifluoromethyl)morpholin-4-yl]phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide is O=C(NCc1ccccc1)c1c2n(c(=O)n1-c1ccc(N3CCO[C@@H](C(F)(F)F)C3)cc1)CCN(C(=O)c1ccc(Br)c(Cl)c1)C2.
What is the InChIKey of N-benzyl-7-(4-bromo-3-chlorobenzoyl)-3-oxo-2-[4-[(2R)-2-(trifluoromethyl)morpholin-4-yl]phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
The InChIKey is HXGZWSIODIUEMP-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H28BrClF3N5O4/c33-24-11-6-21(16-25(24)34)30(44)40-12-13-41-26(18-40)28(29(43)38-17-20-4-2-1-3-5-20)42(31(41)45)23-9-7-22(8-10-23)39-14-15-46-27(19-39)32(35,36)37/h1-11,16,27H,12-15,17-19H2,(H,38,43)/t27-/m1/s1.
What are the key properties of N-benzyl-7-(4-bromo-3-chlorobenzoyl)-3-oxo-2-[4-[(2R)-2-(trifluoromethyl)morpholin-4-yl]phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
N-benzyl-7-(4-bromo-3-chlorobenzoyl)-3-oxo-2-[4-[(2R)-2-(trifluoromethyl)morpholin-4-yl]phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide has a molecular weight of 718.96 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-7-(4-bromo-3-chlorobenzoyl)-3-oxo-2-[4-[(2R)-2-(trifluoromethyl)morpholin-4-yl]phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide is sourced from PubChem (CID 165414014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).