(7R,8aS)-7-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C20H18ClF6N3O3S — CID 71543864

IUPAC(7R,8aS)-7-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN2C[C@H](Oc3cnc(Cl)c(C(F)(F)F)c3)C[C@H]2C1
InChIInChI=1S/C20H18ClF6N3O3S/c21-18-17(20(25,26)27)8-14(9-28-18)33-15-7-13-10-30(5-4-29(13)11-15)34(31,32)16-3-1-2-12(6-16)19(22,23)24/h1-3,6,8-9,13,15H,4-5,7,10-11H2/t13-,15+/m0/s1
InChIKeyJTOTXVNCWHNDSY-DZGCQCFKSA-N
MW529.89 g/mol
LogP4.30
Rot. Bonds4

About (7R,8aS)-7-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

(7R,8aS)-7-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 71543864) has the molecular formula C20H18ClF6N3O3S and a molecular weight of 529.89 g/mol. Its IUPAC name is (7R,8aS)-7-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(7R,8aS)-7-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID71543864
Molecular FormulaC20H18ClF6N3O3S
Molecular Weight529.89 g/mol
Exact Mass529.07
IUPAC Name(7R,8aS)-7-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN2C[C@H](Oc3cnc(Cl)c(C(F)(F)F)c3)C[C@H]2C1
InChIInChI=1S/C20H18ClF6N3O3S/c21-18-17(20(25,26)27)8-14(9-28-18)33-15-7-13-10-30(5-4-29(13)11-15)34(31,32)16-3-1-2-12(6-16)19(22,23)24/h1-3,6,8-9,13,15H,4-5,7,10-11H2/t13-,15+/m0/s1
InChIKeyJTOTXVNCWHNDSY-DZGCQCFKSA-N
XLogP4.30
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.89
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-7-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (7R,8aS)-7-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 71543864) is (7R,8aS)-7-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (7R,8aS)-7-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (7R,8aS)-7-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN2C[C@H](Oc3cnc(Cl)c(C(F)(F)F)c3)C[C@H]2C1.
What is the InChIKey of (7R,8aS)-7-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is JTOTXVNCWHNDSY-DZGCQCFKSA-N. The full InChI is InChI=1S/C20H18ClF6N3O3S/c21-18-17(20(25,26)27)8-14(9-28-18)33-15-7-13-10-30(5-4-29(13)11-15)34(31,32)16-3-1-2-12(6-16)19(22,23)24/h1-3,6,8-9,13,15H,4-5,7,10-11H2/t13-,15+/m0/s1.
What are the key properties of (7R,8aS)-7-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
(7R,8aS)-7-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 529.89 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-7-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 71543864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).