[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate

C18H18ClF3N2O3 — CID 8911634

IUPAC[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCCn1c(C)cc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1C
InChIInChI=1S/C18H18ClF3N2O3/c1-4-24-10(2)7-13(11(24)3)17(26)27-9-16(25)23-15-8-12(18(20,21)22)5-6-14(15)19/h5-8H,4,9H2,1-3H3,(H,23,25)
InChIKeyZMCHEYDXKRFLDW-UHFFFAOYSA-N
MW402.80 g/mol
LogP4.59
Rot. Bonds5

About [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate

[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 8911634) has the molecular formula C18H18ClF3N2O3 and a molecular weight of 402.80 g/mol. Its IUPAC name is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
PubChem CID8911634
Molecular FormulaC18H18ClF3N2O3
Molecular Weight402.80 g/mol
Exact Mass402.10
IUPAC Name[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCCn1c(C)cc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1C
InChIInChI=1S/C18H18ClF3N2O3/c1-4-24-10(2)7-13(11(24)3)17(26)27-9-16(25)23-15-8-12(18(20,21)22)5-6-14(15)19/h5-8H,4,9H2,1-3H3,(H,23,25)
InChIKeyZMCHEYDXKRFLDW-UHFFFAOYSA-N
XLogP4.59
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.80
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,4-dichloroanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8911809
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8911694
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8911786
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 7668422
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8911807
4-O-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 3434961
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 2423223
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] furan-2-carboxylate
CID 2631675
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] naphthalene-2-carboxylate
CID 7698344
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (2R)-2-(carbamoylamino)propanoate
CID 2367757
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(carbamoylamino)propanoate
CID 3655422
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 35777191

Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate (CID 8911634) is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate is CCn1c(C)cc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1C.
What is the InChIKey of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is ZMCHEYDXKRFLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N2O3/c1-4-24-10(2)7-13(11(24)3)17(26)27-9-16(25)23-15-8-12(18(20,21)22)5-6-14(15)19/h5-8H,4,9H2,1-3H3,(H,23,25).
What are the key properties of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 402.80 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 8911634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).