[(7R,8aR)-7-[(5-chloro-2-pyridinyl)oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(trifluoromethyl)phenyl]methanone

C20H19ClF3N3O2 — CID 89480213

IUPAC[(7R,8aR)-7-[(5-chloro-2-pyridinyl)oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CCN2C[C@H](Oc3ccc(Cl)cn3)C[C@@H]2C1
InChIInChI=1S/C20H19ClF3N3O2/c21-15-4-5-18(25-10-15)29-17-9-16-11-27(7-6-26(16)12-17)19(28)13-2-1-3-14(8-13)20(22,23)24/h1-5,8,10,16-17H,6-7,9,11-12H2/t16-,17-/m1/s1
InChIKeyWEGOKPROAQJUOB-IAGOWNOFSA-N
MW425.84 g/mol
LogP3.73
Rot. Bonds3

About [(7R,8aR)-7-[(5-chloro-2-pyridinyl)oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(trifluoromethyl)phenyl]methanone

[(7R,8aR)-7-[(5-chloro-2-pyridinyl)oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 89480213) has the molecular formula C20H19ClF3N3O2 and a molecular weight of 425.84 g/mol. Its IUPAC name is [(7R,8aR)-7-[(5-chloro-2-pyridinyl)oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(7R,8aR)-7-[(5-chloro-2-pyridinyl)oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID89480213
Molecular FormulaC20H19ClF3N3O2
Molecular Weight425.84 g/mol
Exact Mass425.11
IUPAC Name[(7R,8aR)-7-[(5-chloro-2-pyridinyl)oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CCN2C[C@H](Oc3ccc(Cl)cn3)C[C@@H]2C1
InChIInChI=1S/C20H19ClF3N3O2/c21-15-4-5-18(25-10-15)29-17-9-16-11-27(7-6-26(16)12-17)19(28)13-2-1-3-14(8-13)20(22,23)24/h1-5,8,10,16-17H,6-7,9,11-12H2/t16-,17-/m1/s1
InChIKeyWEGOKPROAQJUOB-IAGOWNOFSA-N
XLogP3.73
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.84
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(7R,8aR)-7-[(5-chloro-2-pyridinyl)oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

[(7R,8aS)-7-(5-cyclopropylpyrazin-2-yl)oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-chloro-5-(trifluoromethoxy)phenyl]methanone
CID 89466142
[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-fluorophenyl)methanone
CID 98777099
[(8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(3-chloro-4-fluorophenyl)methanone
CID 90217834
pyridin-3-yl-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 97158981
[3-[(3-chloro-4-pyridinyl)oxy]pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 121017487
3-(trifluoromethyl)-N-[2-[4-(trifluoromethyl)benzoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]benzenesulfonamide
CID 78107329
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 26202322
(8S,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[3-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 90217782
(3-bromophenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 91625432
(8R,9aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one
CID 90217815
3-[1-[3-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 90636546
1-[(7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4,4,4-trifluorobutan-1-one
CID 71547984

Frequently Asked Questions

What is the IUPAC name of [(7R,8aR)-7-[(5-chloro-2-pyridinyl)oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(7R,8aR)-7-[(5-chloro-2-pyridinyl)oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 89480213) is [(7R,8aR)-7-[(5-chloro-2-pyridinyl)oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(7R,8aR)-7-[(5-chloro-2-pyridinyl)oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(7R,8aR)-7-[(5-chloro-2-pyridinyl)oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(trifluoromethyl)phenyl]methanone is O=C(c1cccc(C(F)(F)F)c1)N1CCN2C[C@H](Oc3ccc(Cl)cn3)C[C@@H]2C1.
What is the InChIKey of [(7R,8aR)-7-[(5-chloro-2-pyridinyl)oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is WEGOKPROAQJUOB-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H19ClF3N3O2/c21-15-4-5-18(25-10-15)29-17-9-16-11-27(7-6-26(16)12-17)19(28)13-2-1-3-14(8-13)20(22,23)24/h1-5,8,10,16-17H,6-7,9,11-12H2/t16-,17-/m1/s1.
What are the key properties of [(7R,8aR)-7-[(5-chloro-2-pyridinyl)oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(trifluoromethyl)phenyl]methanone?
[(7R,8aR)-7-[(5-chloro-2-pyridinyl)oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 425.84 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8aR)-7-[(5-chloro-2-pyridinyl)oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 89480213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).