4-[[[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide

C22H28F3N3O2 — CID 33394615

IUPAC4-[[[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1cc(C(=O)CN(C)Cc2ccc(C(=O)NCC(F)(F)F)cc2)c(C)n1C(C)C
InChIInChI=1S/C22H28F3N3O2/c1-14(2)28-15(3)10-19(16(28)4)20(29)12-27(5)11-17-6-8-18(9-7-17)21(30)26-13-22(23,24)25/h6-10,14H,11-13H2,1-5H3,(H,26,30)
InChIKeyYHBJATCXXKEQKG-UHFFFAOYSA-N
MW423.48 g/mol
LogP4.29
Rot. Bonds8

About 4-[[[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide

4-[[[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 33394615) has the molecular formula C22H28F3N3O2 and a molecular weight of 423.48 g/mol. Its IUPAC name is 4-[[[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-[[[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID33394615
Molecular FormulaC22H28F3N3O2
Molecular Weight423.48 g/mol
Exact Mass423.21
IUPAC Name4-[[[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1cc(C(=O)CN(C)Cc2ccc(C(=O)NCC(F)(F)F)cc2)c(C)n1C(C)C
InChIInChI=1S/C22H28F3N3O2/c1-14(2)28-15(3)10-19(16(28)4)20(29)12-27(5)11-17-6-8-18(9-7-17)21(30)26-13-22(23,24)25/h6-10,14H,11-13H2,1-5H3,(H,26,30)
InChIKeyYHBJATCXXKEQKG-UHFFFAOYSA-N
XLogP4.29
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
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CID 9123949
4-[[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 34635942
4-[[[2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
CID 78817571
N,2,5-trimethyl-N-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]methyl]furan-3-carboxamide
CID 38456028
3-fluoro-N-methyl-N-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]methyl]benzamide
CID 39997798
methyl 4-[2,5-dimethyl-3-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]pyrrol-1-yl]butanoate
CID 9124001
1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2,2,2-trifluoroethanone
CID 82495978
4-[[[2-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
CID 37214416
4-[[[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 34635086
4-[[methyl-(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 154856564
N,1-dimethyl-2-oxo-N-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]methyl]pyridine-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-[[[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide (CID 33394615) is 4-[[[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-[[[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-[[[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide is Cc1cc(C(=O)CN(C)Cc2ccc(C(=O)NCC(F)(F)F)cc2)c(C)n1C(C)C.
What is the InChIKey of 4-[[[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is YHBJATCXXKEQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N3O2/c1-14(2)28-15(3)10-19(16(28)4)20(29)12-27(5)11-17-6-8-18(9-7-17)21(30)26-13-22(23,24)25/h6-10,14H,11-13H2,1-5H3,(H,26,30).
What are the key properties of 4-[[[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide?
4-[[[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 423.48 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 33394615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).