(8aR)-7-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

C14H15ClF3N3O — CID 99823948

IUPAC(8aR)-7-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESO=C1NC[C@@H]2CN(Cc3cc(Cl)cc(C(F)(F)F)c3)CCN12
InChIInChI=1S/C14H15ClF3N3O/c15-11-4-9(3-10(5-11)14(16,17)18)7-20-1-2-21-12(8-20)6-19-13(21)22/h3-5,12H,1-2,6-8H2,(H,19,22)/t12-/m1/s1
InChIKeyQWPWUBAEKJMRQY-GFCCVEGCSA-N
MW333.74 g/mol
LogP2.57
Rot. Bonds2

About (8aR)-7-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

(8aR)-7-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (PubChem CID 99823948) has the molecular formula C14H15ClF3N3O and a molecular weight of 333.74 g/mol. Its IUPAC name is (8aR)-7-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.

Molecular Properties

Compound Name(8aR)-7-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
PubChem CID99823948
Molecular FormulaC14H15ClF3N3O
Molecular Weight333.74 g/mol
Exact Mass333.09
IUPAC Name(8aR)-7-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESO=C1NC[C@@H]2CN(Cc3cc(Cl)cc(C(F)(F)F)c3)CCN12
InChIInChI=1S/C14H15ClF3N3O/c15-11-4-9(3-10(5-11)14(16,17)18)7-20-1-2-21-12(8-20)6-19-13(21)22/h3-5,12H,1-2,6-8H2,(H,19,22)/t12-/m1/s1
InChIKeyQWPWUBAEKJMRQY-GFCCVEGCSA-N
XLogP2.57
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.74
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-[(4-hydroxyphenyl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 82974652
3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120842158
7-[[3-(trifluoromethoxy)phenyl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 75515100
2-[4-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]phenyl]acetic acid
CID 105346095
4-[[(8aS)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]benzonitrile
CID 75368544
4-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzenecarbothioamide
CID 79091401
(8aR)-7-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 97144731
1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;hydrochloride
CID 120834544
7-[(4-bromothiophen-2-yl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79091597
7-[(6-amino-3-chloro-2-pyridinyl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79094056
7-[[3-(aminomethyl)-2-fluorophenyl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 107113507
(2S)-1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine
CID 120839203

Frequently Asked Questions

What is the IUPAC name of (8aR)-7-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The IUPAC name of (8aR)-7-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (CID 99823948) is (8aR)-7-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.
What is the SMILES notation for (8aR)-7-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The canonical SMILES for (8aR)-7-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is O=C1NC[C@@H]2CN(Cc3cc(Cl)cc(C(F)(F)F)c3)CCN12.
What is the InChIKey of (8aR)-7-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The InChIKey is QWPWUBAEKJMRQY-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H15ClF3N3O/c15-11-4-9(3-10(5-11)14(16,17)18)7-20-1-2-21-12(8-20)6-19-13(21)22/h3-5,12H,1-2,6-8H2,(H,19,22)/t12-/m1/s1.
What are the key properties of (8aR)-7-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
(8aR)-7-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one has a molecular weight of 333.74 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-7-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is sourced from PubChem (CID 99823948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).