(2R)-2-[3-ethyl-1-propyl-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-N-methyl-2-phenylacetamide

C29H35F3N4O — CID 71580858

IUPAC(2R)-2-[3-ethyl-1-propyl-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-N-methyl-2-phenylacetamide
SMILESCCCc1nc(CC)n2c1C(CCc1ccc(C(F)(F)F)cc1)N([C@@H](C(=O)NC)c1ccccc1)CC2
InChIInChI=1S/C29H35F3N4O/c1-4-9-23-27-24(17-14-20-12-15-22(16-13-20)29(30,31)32)35(18-19-36(27)25(5-2)34-23)26(28(37)33-3)21-10-7-6-8-11-21/h6-8,10-13,15-16,24,26H,4-5,9,14,17-19H2,1-3H3,(H,33,37)/t24?,26-/m1/s1
InChIKeyUCHOFKCDLMZEAO-JUERFOTFSA-N
MW512.62 g/mol
LogP5.89
Rot. Bonds9

About (2R)-2-[3-ethyl-1-propyl-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-N-methyl-2-phenylacetamide

(2R)-2-[3-ethyl-1-propyl-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-N-methyl-2-phenylacetamide (PubChem CID 71580858) has the molecular formula C29H35F3N4O and a molecular weight of 512.62 g/mol. Its IUPAC name is (2R)-2-[3-ethyl-1-propyl-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-N-methyl-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-[3-ethyl-1-propyl-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-N-methyl-2-phenylacetamide
PubChem CID71580858
Molecular FormulaC29H35F3N4O
Molecular Weight512.62 g/mol
Exact Mass512.28
IUPAC Name(2R)-2-[3-ethyl-1-propyl-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-N-methyl-2-phenylacetamide
SMILESCCCc1nc(CC)n2c1C(CCc1ccc(C(F)(F)F)cc1)N([C@@H](C(=O)NC)c1ccccc1)CC2
InChIInChI=1S/C29H35F3N4O/c1-4-9-23-27-24(17-14-20-12-15-22(16-13-20)29(30,31)32)35(18-19-36(27)25(5-2)34-23)26(28(37)33-3)21-10-7-6-8-11-21/h6-8,10-13,15-16,24,26H,4-5,9,14,17-19H2,1-3H3,(H,33,37)/t24?,26-/m1/s1
InChIKeyUCHOFKCDLMZEAO-JUERFOTFSA-N
XLogP5.89
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.62
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[3-ethyl-1-propyl-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-N-methyl-2-phenylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-ethyl-1-propyl-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-N-methyl-2-phenylacetamide?
The IUPAC name of (2R)-2-[3-ethyl-1-propyl-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-N-methyl-2-phenylacetamide (CID 71580858) is (2R)-2-[3-ethyl-1-propyl-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-N-methyl-2-phenylacetamide.
What is the SMILES notation for (2R)-2-[3-ethyl-1-propyl-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-N-methyl-2-phenylacetamide?
The canonical SMILES for (2R)-2-[3-ethyl-1-propyl-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-N-methyl-2-phenylacetamide is CCCc1nc(CC)n2c1C(CCc1ccc(C(F)(F)F)cc1)N([C@@H](C(=O)NC)c1ccccc1)CC2.
What is the InChIKey of (2R)-2-[3-ethyl-1-propyl-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-N-methyl-2-phenylacetamide?
The InChIKey is UCHOFKCDLMZEAO-JUERFOTFSA-N. The full InChI is InChI=1S/C29H35F3N4O/c1-4-9-23-27-24(17-14-20-12-15-22(16-13-20)29(30,31)32)35(18-19-36(27)25(5-2)34-23)26(28(37)33-3)21-10-7-6-8-11-21/h6-8,10-13,15-16,24,26H,4-5,9,14,17-19H2,1-3H3,(H,33,37)/t24?,26-/m1/s1.
What are the key properties of (2R)-2-[3-ethyl-1-propyl-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-N-methyl-2-phenylacetamide?
(2R)-2-[3-ethyl-1-propyl-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-N-methyl-2-phenylacetamide has a molecular weight of 512.62 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-ethyl-1-propyl-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-N-methyl-2-phenylacetamide is sourced from PubChem (CID 71580858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).