methyl 5-[2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C20H21ClF3N3O4 — CID 27244737

IUPACmethyl 5-[2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)CN(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1C
InChIInChI=1S/C20H21ClF3N3O4/c1-10-17(19(30)31-4)11(2)25-18(10)15(28)8-27(3)9-16(29)26-12-5-6-14(21)13(7-12)20(22,23)24/h5-7,25H,8-9H2,1-4H3,(H,26,29)
InChIKeyFSPPCJUBRBNCPF-UHFFFAOYSA-N
MW459.85 g/mol
LogP3.84
Rot. Bonds7

About methyl 5-[2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 27244737) has the molecular formula C20H21ClF3N3O4 and a molecular weight of 459.85 g/mol. Its IUPAC name is methyl 5-[2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID27244737
Molecular FormulaC20H21ClF3N3O4
Molecular Weight459.85 g/mol
Exact Mass459.12
IUPAC Namemethyl 5-[2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)CN(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1C
InChIInChI=1S/C20H21ClF3N3O4/c1-10-17(19(30)31-4)11(2)25-18(10)15(28)8-27(3)9-16(29)26-12-5-6-14(21)13(7-12)20(22,23)24/h5-7,25H,8-9H2,1-4H3,(H,26,29)
InChIKeyFSPPCJUBRBNCPF-UHFFFAOYSA-N
XLogP3.84
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.85
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 27244737) is methyl 5-[2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)CN(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1C.
What is the InChIKey of methyl 5-[2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is FSPPCJUBRBNCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N3O4/c1-10-17(19(30)31-4)11(2)25-18(10)15(28)8-27(3)9-16(29)26-12-5-6-14(21)13(7-12)20(22,23)24/h5-7,25H,8-9H2,1-4H3,(H,26,29).
What are the key properties of methyl 5-[2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 459.85 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 27244737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).