3-[4-[azetidin-3-yl(methyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid

C19H22F3N5O5 — CID 175889773

IUPAC3-[4-[azetidin-3-yl(methyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCN(c1cccc2c1n(C)c(=O)n2C1CCC(=O)NC1=O)C1CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N5O3.C2HF3O2/c1-20(10-8-18-9-10)11-4-3-5-12-15(11)21(2)17(25)22(12)13-6-7-14(23)19-16(13)24;3-2(4,5)1(6)7/h3-5,10,13,18H,6-9H2,1-2H3,(H,19,23,24);(H,6,7)
InChIKeySUQUIOXNEAKQTQ-UHFFFAOYSA-N
MW457.41 g/mol
LogP0.36
Rot. Bonds3

About 3-[4-[azetidin-3-yl(methyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid

3-[4-[azetidin-3-yl(methyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 175889773) has the molecular formula C19H22F3N5O5 and a molecular weight of 457.41 g/mol. Its IUPAC name is 3-[4-[azetidin-3-yl(methyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-[azetidin-3-yl(methyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
PubChem CID175889773
Molecular FormulaC19H22F3N5O5
Molecular Weight457.41 g/mol
Exact Mass457.16
IUPAC Name3-[4-[azetidin-3-yl(methyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCN(c1cccc2c1n(C)c(=O)n2C1CCC(=O)NC1=O)C1CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N5O3.C2HF3O2/c1-20(10-8-18-9-10)11-4-3-5-12-15(11)21(2)17(25)22(12)13-6-7-14(23)19-16(13)24;3-2(4,5)1(6)7/h3-5,10,13,18H,6-9H2,1-2H3,(H,19,23,24);(H,6,7)
InChIKeySUQUIOXNEAKQTQ-UHFFFAOYSA-N
XLogP0.36
TPSA125.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[3-methyl-2-oxo-4-[4-(1-piperidin-4-ylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
CID 175889537
3-(3-methyl-2-oxo-4-prop-1-en-2-ylbenzimidazol-1-yl)piperidine-2,6-dione
CID 164567593
3-(3,4-dimethyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione;ethane
CID 163400444
3-[4-[(3R,4R)-3-fluoropiperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 169121079
(3S)-3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 166733310
tert-butyl 4-[4-[[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-methylamino]methyl]piperidin-1-yl]piperidine-1-carboxylate
CID 166118551
tert-butyl N-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]carbamate
CID 138696063
9-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-azaspiro[5.5]undecane-3-carboxylic acid
CID 156503808
tert-butyl 8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 164567394
N-[2-[4-[[3-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-methylamino]azetidin-1-yl]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 170087912
tert-butyl (3R,4R)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-hydroxypiperidine-1-carboxylate
CID 169120910
(1R,5S)-3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 146599111

Frequently Asked Questions

What is the IUPAC name of 3-[4-[azetidin-3-yl(methyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-[azetidin-3-yl(methyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid (CID 175889773) is 3-[4-[azetidin-3-yl(methyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-[azetidin-3-yl(methyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-[azetidin-3-yl(methyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid is CN(c1cccc2c1n(C)c(=O)n2C1CCC(=O)NC1=O)C1CNC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-[azetidin-3-yl(methyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?
The InChIKey is SUQUIOXNEAKQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3.C2HF3O2/c1-20(10-8-18-9-10)11-4-3-5-12-15(11)21(2)17(25)22(12)13-6-7-14(23)19-16(13)24;3-2(4,5)1(6)7/h3-5,10,13,18H,6-9H2,1-2H3,(H,19,23,24);(H,6,7).
What are the key properties of 3-[4-[azetidin-3-yl(methyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?
3-[4-[azetidin-3-yl(methyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 457.41 g/mol, XLogP of 0.36, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[azetidin-3-yl(methyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175889773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).