(3R)-3-amino-1-[1-[2,4-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

C25H18F12N4O — CID 44516184

IUPAC(3R)-3-amino-1-[1-[2,4-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCn2c(C(F)(F)F)nc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)c2C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C25H18F12N4O/c26-16-9-18(28)17(27)6-11(16)5-13(38)8-20(42)40-3-4-41-19(10-40)21(39-22(41)25(35,36)37)14-2-1-12(23(29,30)31)7-15(14)24(32,33)34/h1-2,6-7,9,13H,3-5,8,10,38H2/t13-/m1/s1
InChIKeyXTCCVZWUFPJJDK-CYBMUJFWSA-N
MW618.42 g/mol
LogP6.33
Rot. Bonds5

About (3R)-3-amino-1-[1-[2,4-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

(3R)-3-amino-1-[1-[2,4-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 44516184) has the molecular formula C25H18F12N4O and a molecular weight of 618.42 g/mol. Its IUPAC name is (3R)-3-amino-1-[1-[2,4-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[1-[2,4-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID44516184
Molecular FormulaC25H18F12N4O
Molecular Weight618.42 g/mol
Exact Mass618.13
IUPAC Name(3R)-3-amino-1-[1-[2,4-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCn2c(C(F)(F)F)nc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)c2C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C25H18F12N4O/c26-16-9-18(28)17(27)6-11(16)5-13(38)8-20(42)40-3-4-41-19(10-40)21(39-22(41)25(35,36)37)14-2-1-12(23(29,30)31)7-15(14)24(32,33)34/h1-2,6-7,9,13H,3-5,8,10,38H2/t13-/m1/s1
InChIKeyXTCCVZWUFPJJDK-CYBMUJFWSA-N
XLogP6.33
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.42
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[1-[2,4-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-[1-[2,4-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 44516184) is (3R)-3-amino-1-[1-[2,4-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[1-[2,4-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-[1-[2,4-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is N[C@@H](CC(=O)N1CCn2c(C(F)(F)F)nc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)c2C1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-3-amino-1-[1-[2,4-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is XTCCVZWUFPJJDK-CYBMUJFWSA-N. The full InChI is InChI=1S/C25H18F12N4O/c26-16-9-18(28)17(27)6-11(16)5-13(38)8-20(42)40-3-4-41-19(10-40)21(39-22(41)25(35,36)37)14-2-1-12(23(29,30)31)7-15(14)24(32,33)34/h1-2,6-7,9,13H,3-5,8,10,38H2/t13-/m1/s1.
What are the key properties of (3R)-3-amino-1-[1-[2,4-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
(3R)-3-amino-1-[1-[2,4-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 618.42 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[1-[2,4-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 44516184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).