[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone

C22H21Cl2F3N2O — CID 139307055

IUPAC[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1Cl)N1CCN2C[C@@H](c3ccc(Cl)cc3)CC[C@@H]2C1
InChIInChI=1S/C22H21Cl2F3N2O/c23-16-7-4-14(5-8-16)15-6-9-17-13-29(11-10-28(17)12-15)21(30)18-2-1-3-19(20(18)24)22(25,26)27/h1-5,7-8,15,17H,6,9-13H2/t15-,17+/m0/s1
InChIKeySGPWKFMQTNBBIS-DOTOQJQBSA-N
MW457.32 g/mol
LogP5.72
Rot. Bonds2

About [(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone

[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone (PubChem CID 139307055) has the molecular formula C22H21Cl2F3N2O and a molecular weight of 457.32 g/mol. Its IUPAC name is [(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
PubChem CID139307055
Molecular FormulaC22H21Cl2F3N2O
Molecular Weight457.32 g/mol
Exact Mass456.10
IUPAC Name[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1Cl)N1CCN2C[C@@H](c3ccc(Cl)cc3)CC[C@@H]2C1
InChIInChI=1S/C22H21Cl2F3N2O/c23-16-7-4-14(5-8-16)15-6-9-17-13-29(11-10-28(17)12-15)21(30)18-2-1-3-19(20(18)24)22(25,26)27/h1-5,7-8,15,17H,6,9-13H2/t15-,17+/m0/s1
InChIKeySGPWKFMQTNBBIS-DOTOQJQBSA-N
XLogP5.72
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.32
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone (CID 139307055) is [(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone is O=C(c1cccc(C(F)(F)F)c1Cl)N1CCN2C[C@@H](c3ccc(Cl)cc3)CC[C@@H]2C1.
What is the InChIKey of [(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone?
The InChIKey is SGPWKFMQTNBBIS-DOTOQJQBSA-N. The full InChI is InChI=1S/C22H21Cl2F3N2O/c23-16-7-4-14(5-8-16)15-6-9-17-13-29(11-10-28(17)12-15)21(30)18-2-1-3-19(20(18)24)22(25,26)27/h1-5,7-8,15,17H,6,9-13H2/t15-,17+/m0/s1.
What are the key properties of [(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone?
[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone has a molecular weight of 457.32 g/mol, XLogP of 5.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 139307055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).