3-chloro-1-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one

C18H15ClF3N3O3 — CID 2587554

IUPAC3-chloro-1-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCc1cc(-n2c(C)cc(C(=O)Cn3cc(C(F)(F)F)cc(Cl)c3=O)c2C)no1
InChIInChI=1S/C18H15ClF3N3O3/c1-9-4-13(11(3)25(9)16-5-10(2)28-23-16)15(26)8-24-7-12(18(20,21)22)6-14(19)17(24)27/h4-7H,8H2,1-3H3
InChIKeyKQSBIVLGDTWTEJ-UHFFFAOYSA-N
MW413.78 g/mol
LogP4.11
Rot. Bonds4

About 3-chloro-1-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one

3-chloro-1-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 2587554) has the molecular formula C18H15ClF3N3O3 and a molecular weight of 413.78 g/mol. Its IUPAC name is 3-chloro-1-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name3-chloro-1-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
PubChem CID2587554
Molecular FormulaC18H15ClF3N3O3
Molecular Weight413.78 g/mol
Exact Mass413.08
IUPAC Name3-chloro-1-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCc1cc(-n2c(C)cc(C(=O)Cn3cc(C(F)(F)F)cc(Cl)c3=O)c2C)no1
InChIInChI=1S/C18H15ClF3N3O3/c1-9-4-13(11(3)25(9)16-5-10(2)28-23-16)15(26)8-24-7-12(18(20,21)22)6-14(19)17(24)27/h4-7H,8H2,1-3H3
InChIKeyKQSBIVLGDTWTEJ-UHFFFAOYSA-N
XLogP4.11
TPSA70.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.78
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 3-chloro-1-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one (CID 2587554) is 3-chloro-1-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 3-chloro-1-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 3-chloro-1-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one is Cc1cc(-n2c(C)cc(C(=O)Cn3cc(C(F)(F)F)cc(Cl)c3=O)c2C)no1.
What is the InChIKey of 3-chloro-1-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is KQSBIVLGDTWTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N3O3/c1-9-4-13(11(3)25(9)16-5-10(2)28-23-16)15(26)8-24-7-12(18(20,21)22)6-14(19)17(24)27/h4-7H,8H2,1-3H3.
What are the key properties of 3-chloro-1-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
3-chloro-1-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 413.78 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 2587554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).