8-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane

C23H20ClF3N4O2 — CID 71200188

IUPAC8-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane
SMILESFC(F)(F)c1ccc(-c2ncc(N3CCC4(CC3)OCCO4)nc2-c2ccncc2Cl)cc1
InChIInChI=1S/C23H20ClF3N4O2/c24-18-13-28-8-5-17(18)21-20(15-1-3-16(4-2-15)23(25,26)27)29-14-19(30-21)31-9-6-22(7-10-31)32-11-12-33-22/h1-5,8,13-14H,6-7,9-12H2
InChIKeyDJLLAIUBCUEUSC-UHFFFAOYSA-N
MW476.89 g/mol
LogP5.22
Rot. Bonds3

About 8-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane

8-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 71200188) has the molecular formula C23H20ClF3N4O2 and a molecular weight of 476.89 g/mol. Its IUPAC name is 8-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID71200188
Molecular FormulaC23H20ClF3N4O2
Molecular Weight476.89 g/mol
Exact Mass476.12
IUPAC Name8-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane
SMILESFC(F)(F)c1ccc(-c2ncc(N3CCC4(CC3)OCCO4)nc2-c2ccncc2Cl)cc1
InChIInChI=1S/C23H20ClF3N4O2/c24-18-13-28-8-5-17(18)21-20(15-1-3-16(4-2-15)23(25,26)27)29-14-19(30-21)31-9-6-22(7-10-31)32-11-12-33-22/h1-5,8,13-14H,6-7,9-12H2
InChIKeyDJLLAIUBCUEUSC-UHFFFAOYSA-N
XLogP5.22
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.89
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane (CID 71200188) is 8-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane is FC(F)(F)c1ccc(-c2ncc(N3CCC4(CC3)OCCO4)nc2-c2ccncc2Cl)cc1.
What is the InChIKey of 8-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is DJLLAIUBCUEUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N4O2/c24-18-13-28-8-5-17(18)21-20(15-1-3-16(4-2-15)23(25,26)27)29-14-19(30-21)31-9-6-22(7-10-31)32-11-12-33-22/h1-5,8,13-14H,6-7,9-12H2.
What are the key properties of 8-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane?
8-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 476.89 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 71200188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).