(2S)-N,3,3-trimethyl-2-[2-oxo-2-[3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl]ethyl]butanamide

C22H27F3N4O2 — CID 58135588

IUPAC(2S)-N,3,3-trimethyl-2-[2-oxo-2-[3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl]ethyl]butanamide
SMILESCNC(=O)[C@@H](CC(=O)c1nc(-c2cccc(C(F)(F)F)c2)n2c1CNCC2)C(C)(C)C
InChIInChI=1S/C22H27F3N4O2/c1-21(2,3)15(20(31)26-4)11-17(30)18-16-12-27-8-9-29(16)19(28-18)13-6-5-7-14(10-13)22(23,24)25/h5-7,10,15,27H,8-9,11-12H2,1-4H3,(H,26,31)/t15-/m1/s1
InChIKeyNNYLIDHBQQCCKE-OAHLLOKOSA-N
MW436.48 g/mol
LogP3.65
Rot. Bonds5

About (2S)-N,3,3-trimethyl-2-[2-oxo-2-[3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl]ethyl]butanamide

(2S)-N,3,3-trimethyl-2-[2-oxo-2-[3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl]ethyl]butanamide (PubChem CID 58135588) has the molecular formula C22H27F3N4O2 and a molecular weight of 436.48 g/mol. Its IUPAC name is (2S)-N,3,3-trimethyl-2-[2-oxo-2-[3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl]ethyl]butanamide.

Molecular Properties

Compound Name(2S)-N,3,3-trimethyl-2-[2-oxo-2-[3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl]ethyl]butanamide
PubChem CID58135588
Molecular FormulaC22H27F3N4O2
Molecular Weight436.48 g/mol
Exact Mass436.21
IUPAC Name(2S)-N,3,3-trimethyl-2-[2-oxo-2-[3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl]ethyl]butanamide
SMILESCNC(=O)[C@@H](CC(=O)c1nc(-c2cccc(C(F)(F)F)c2)n2c1CNCC2)C(C)(C)C
InChIInChI=1S/C22H27F3N4O2/c1-21(2,3)15(20(31)26-4)11-17(30)18-16-12-27-8-9-29(16)19(28-18)13-6-5-7-14(10-13)22(23,24)25/h5-7,10,15,27H,8-9,11-12H2,1-4H3,(H,26,31)/t15-/m1/s1
InChIKeyNNYLIDHBQQCCKE-OAHLLOKOSA-N
XLogP3.65
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N,3,3-trimethyl-2-[2-oxo-2-[3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl]ethyl]butanamide?
The IUPAC name of (2S)-N,3,3-trimethyl-2-[2-oxo-2-[3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl]ethyl]butanamide (CID 58135588) is (2S)-N,3,3-trimethyl-2-[2-oxo-2-[3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl]ethyl]butanamide.
What is the SMILES notation for (2S)-N,3,3-trimethyl-2-[2-oxo-2-[3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl]ethyl]butanamide?
The canonical SMILES for (2S)-N,3,3-trimethyl-2-[2-oxo-2-[3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl]ethyl]butanamide is CNC(=O)[C@@H](CC(=O)c1nc(-c2cccc(C(F)(F)F)c2)n2c1CNCC2)C(C)(C)C.
What is the InChIKey of (2S)-N,3,3-trimethyl-2-[2-oxo-2-[3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl]ethyl]butanamide?
The InChIKey is NNYLIDHBQQCCKE-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H27F3N4O2/c1-21(2,3)15(20(31)26-4)11-17(30)18-16-12-27-8-9-29(16)19(28-18)13-6-5-7-14(10-13)22(23,24)25/h5-7,10,15,27H,8-9,11-12H2,1-4H3,(H,26,31)/t15-/m1/s1.
What are the key properties of (2S)-N,3,3-trimethyl-2-[2-oxo-2-[3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl]ethyl]butanamide?
(2S)-N,3,3-trimethyl-2-[2-oxo-2-[3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl]ethyl]butanamide has a molecular weight of 436.48 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,3,3-trimethyl-2-[2-oxo-2-[3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl]ethyl]butanamide is sourced from PubChem (CID 58135588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).