4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-1-[2-oxo-1-[3-(trifluoromethyl)quinoxalin-6-yl]pentan-3-yl]pyridin-2-one

C28H21Cl2F3N6O3 — CID 146803044

IUPAC4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-1-[2-oxo-1-[3-(trifluoromethyl)quinoxalin-6-yl]pentan-3-yl]pyridin-2-one
SMILESCCC(C(=O)Cc1ccc2ncc(C(F)(F)F)nc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIInChI=1S/C28H21Cl2F3N6O3/c1-3-21(23(40)9-15-4-6-19-20(8-15)35-25(12-34-19)28(31,32)33)38-13-24(42-2)18(11-27(38)41)17-10-16(29)5-7-22(17)39-14-26(30)36-37-39/h4-8,10-14,21H,3,9H2,1-2H3
InChIKeyRYHLVHCWFZMQQA-UHFFFAOYSA-N
MW617.42 g/mol
LogP6.14
Rot. Bonds8

About 4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-1-[2-oxo-1-[3-(trifluoromethyl)quinoxalin-6-yl]pentan-3-yl]pyridin-2-one

4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-1-[2-oxo-1-[3-(trifluoromethyl)quinoxalin-6-yl]pentan-3-yl]pyridin-2-one (PubChem CID 146803044) has the molecular formula C28H21Cl2F3N6O3 and a molecular weight of 617.42 g/mol. Its IUPAC name is 4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-1-[2-oxo-1-[3-(trifluoromethyl)quinoxalin-6-yl]pentan-3-yl]pyridin-2-one.

Molecular Properties

Compound Name4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-1-[2-oxo-1-[3-(trifluoromethyl)quinoxalin-6-yl]pentan-3-yl]pyridin-2-one
PubChem CID146803044
Molecular FormulaC28H21Cl2F3N6O3
Molecular Weight617.42 g/mol
Exact Mass616.10
IUPAC Name4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-1-[2-oxo-1-[3-(trifluoromethyl)quinoxalin-6-yl]pentan-3-yl]pyridin-2-one
SMILESCCC(C(=O)Cc1ccc2ncc(C(F)(F)F)nc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIInChI=1S/C28H21Cl2F3N6O3/c1-3-21(23(40)9-15-4-6-19-20(8-15)35-25(12-34-19)28(31,32)33)38-13-24(42-2)18(11-27(38)41)17-10-16(29)5-7-22(17)39-14-26(30)36-37-39/h4-8,10-14,21H,3,9H2,1-2H3
InChIKeyRYHLVHCWFZMQQA-UHFFFAOYSA-N
XLogP6.14
TPSA104.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.42
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-1-[2-oxo-1-[3-(trifluoromethyl)quinoxalin-6-yl]pentan-3-yl]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-1-[2-oxo-1-[3-(trifluoromethyl)quinoxalin-6-yl]pentan-3-yl]pyridin-2-one?
The IUPAC name of 4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-1-[2-oxo-1-[3-(trifluoromethyl)quinoxalin-6-yl]pentan-3-yl]pyridin-2-one (CID 146803044) is 4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-1-[2-oxo-1-[3-(trifluoromethyl)quinoxalin-6-yl]pentan-3-yl]pyridin-2-one.
What is the SMILES notation for 4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-1-[2-oxo-1-[3-(trifluoromethyl)quinoxalin-6-yl]pentan-3-yl]pyridin-2-one?
The canonical SMILES for 4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-1-[2-oxo-1-[3-(trifluoromethyl)quinoxalin-6-yl]pentan-3-yl]pyridin-2-one is CCC(C(=O)Cc1ccc2ncc(C(F)(F)F)nc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O.
What is the InChIKey of 4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-1-[2-oxo-1-[3-(trifluoromethyl)quinoxalin-6-yl]pentan-3-yl]pyridin-2-one?
The InChIKey is RYHLVHCWFZMQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl2F3N6O3/c1-3-21(23(40)9-15-4-6-19-20(8-15)35-25(12-34-19)28(31,32)33)38-13-24(42-2)18(11-27(38)41)17-10-16(29)5-7-22(17)39-14-26(30)36-37-39/h4-8,10-14,21H,3,9H2,1-2H3.
What are the key properties of 4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-1-[2-oxo-1-[3-(trifluoromethyl)quinoxalin-6-yl]pentan-3-yl]pyridin-2-one?
4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-1-[2-oxo-1-[3-(trifluoromethyl)quinoxalin-6-yl]pentan-3-yl]pyridin-2-one has a molecular weight of 617.42 g/mol, XLogP of 6.14, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-1-[2-oxo-1-[3-(trifluoromethyl)quinoxalin-6-yl]pentan-3-yl]pyridin-2-one is sourced from PubChem (CID 146803044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).