N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide

C25H27ClF3N3O5 — CID 25161980

IUPACN-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(CCN2CC(C(=O)N(C)CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2=O)cc1OC
InChIInChI=1S/C25H27ClF3N3O5/c1-31(14-22(33)30-17-5-6-19(26)18(12-17)25(27,28)29)24(35)16-11-23(34)32(13-16)9-8-15-4-7-20(36-2)21(10-15)37-3/h4-7,10,12,16H,8-9,11,13-14H2,1-3H3,(H,30,33)
InChIKeySZPJMAFXAYATIJ-UHFFFAOYSA-N
MW541.95 g/mol
LogP3.86
Rot. Bonds9

About N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide

N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 25161980) has the molecular formula C25H27ClF3N3O5 and a molecular weight of 541.95 g/mol. Its IUPAC name is N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
PubChem CID25161980
Molecular FormulaC25H27ClF3N3O5
Molecular Weight541.95 g/mol
Exact Mass541.16
IUPAC NameN-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(CCN2CC(C(=O)N(C)CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2=O)cc1OC
InChIInChI=1S/C25H27ClF3N3O5/c1-31(14-22(33)30-17-5-6-19(26)18(12-17)25(27,28)29)24(35)16-11-23(34)32(13-16)9-8-15-4-7-20(36-2)21(10-15)37-3/h4-7,10,12,16H,8-9,11,13-14H2,1-3H3,(H,30,33)
InChIKeySZPJMAFXAYATIJ-UHFFFAOYSA-N
XLogP3.86
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.95
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide (CID 25161980) is N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide is COc1ccc(CCN2CC(C(=O)N(C)CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2=O)cc1OC.
What is the InChIKey of N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is SZPJMAFXAYATIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3N3O5/c1-31(14-22(33)30-17-5-6-19(26)18(12-17)25(27,28)29)24(35)16-11-23(34)32(13-16)9-8-15-4-7-20(36-2)21(10-15)37-3/h4-7,10,12,16H,8-9,11,13-14H2,1-3H3,(H,30,33).
What are the key properties of N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide?
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 541.95 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 25161980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).