2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone

C20H22F3N3O2 — CID 24664906

IUPAC2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
SMILESCN(CC(=O)c1c[nH]c(C(=O)N2CCCC2)c1)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C20H22F3N3O2/c1-25(12-14-6-2-3-7-16(14)20(21,22)23)13-18(27)15-10-17(24-11-15)19(28)26-8-4-5-9-26/h2-3,6-7,10-11,24H,4-5,8-9,12-13H2,1H3
InChIKeyKTNYGAMCKHHBFW-UHFFFAOYSA-N
MW393.41 g/mol
LogP3.58
Rot. Bonds6

About 2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone

2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone (PubChem CID 24664906) has the molecular formula C20H22F3N3O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is 2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
PubChem CID24664906
Molecular FormulaC20H22F3N3O2
Molecular Weight393.41 g/mol
Exact Mass393.17
IUPAC Name2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
SMILESCN(CC(=O)c1c[nH]c(C(=O)N2CCCC2)c1)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C20H22F3N3O2/c1-25(12-14-6-2-3-7-16(14)20(21,22)23)13-18(27)15-10-17(24-11-15)19(28)26-8-4-5-9-26/h2-3,6-7,10-11,24H,4-5,8-9,12-13H2,1H3
InChIKeyKTNYGAMCKHHBFW-UHFFFAOYSA-N
XLogP3.58
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone (CID 24664906) is 2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone is CN(CC(=O)c1c[nH]c(C(=O)N2CCCC2)c1)Cc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The InChIKey is KTNYGAMCKHHBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2/c1-25(12-14-6-2-3-7-16(14)20(21,22)23)13-18(27)15-10-17(24-11-15)19(28)26-8-4-5-9-26/h2-3,6-7,10-11,24H,4-5,8-9,12-13H2,1H3.
What are the key properties of 2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone has a molecular weight of 393.41 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 24664906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).