4-[[[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide

C22H26F3N3O3 — CID 33394641

IUPAC4-[[[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N(C)Cc2ccc(C(=O)NCC(F)(F)F)cc2)c1C
InChIInChI=1S/C22H26F3N3O3/c1-12-18(15(4)29)13(2)27-19(12)20(30)14(3)28(5)10-16-6-8-17(9-7-16)21(31)26-11-22(23,24)25/h6-9,14,27H,10-11H2,1-5H3,(H,26,31)/t14-/m0/s1
InChIKeyHHJLIYXEUZIWQI-AWEZNQCLSA-N
MW437.46 g/mol
LogP3.83
Rot. Bonds8

About 4-[[[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide

4-[[[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 33394641) has the molecular formula C22H26F3N3O3 and a molecular weight of 437.46 g/mol. Its IUPAC name is 4-[[[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-[[[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID33394641
Molecular FormulaC22H26F3N3O3
Molecular Weight437.46 g/mol
Exact Mass437.19
IUPAC Name4-[[[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N(C)Cc2ccc(C(=O)NCC(F)(F)F)cc2)c1C
InChIInChI=1S/C22H26F3N3O3/c1-12-18(15(4)29)13(2)27-19(12)20(30)14(3)28(5)10-16-6-8-17(9-7-16)21(31)26-11-22(23,24)25/h6-9,14,27H,10-11H2,1-5H3,(H,26,31)/t14-/m0/s1
InChIKeyHHJLIYXEUZIWQI-AWEZNQCLSA-N
XLogP3.83
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]propan-1-one
CID 55571473
4-[[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 34635942
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl(thiophen-3-ylmethyl)amino]propan-1-one
CID 8925984
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propan-1-one
CID 8924899
4-[[[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 34640796
4-acetyl-N,3,5-trimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1H-pyrrole-2-carboxamide
CID 8965234
ethyl 5-[(2R)-2-[(4-ethoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8515426
4-[[[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 34635086
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl(2-phenoxyethyl)amino]propan-1-one
CID 8754963
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]acetate
CID 8749569
methyl 5-[(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8515202
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]propan-1-one
CID 46631671

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-[[[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide (CID 33394641) is 4-[[[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-[[[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-[[[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide is CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N(C)Cc2ccc(C(=O)NCC(F)(F)F)cc2)c1C.
What is the InChIKey of 4-[[[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is HHJLIYXEUZIWQI-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H26F3N3O3/c1-12-18(15(4)29)13(2)27-19(12)20(30)14(3)28(5)10-16-6-8-17(9-7-16)21(31)26-11-22(23,24)25/h6-9,14,27H,10-11H2,1-5H3,(H,26,31)/t14-/m0/s1.
What are the key properties of 4-[[[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide?
4-[[[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 437.46 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 33394641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).