3-methyl-1-[3-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]pyrrole-2,5-dione

C16H16F3N3O2 — CID 177168186

IUPAC3-methyl-1-[3-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]pyrrole-2,5-dione
SMILESCC1=CC(=O)N(Nc2cc(N3CCCC3)cc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C16H16F3N3O2/c1-10-6-14(23)22(15(10)24)20-12-7-11(16(17,18)19)8-13(9-12)21-4-2-3-5-21/h6-9,20H,2-5H2,1H3
InChIKeySMNJKXRBOFSYAO-UHFFFAOYSA-N
MW339.32 g/mol
LogP2.95
Rot. Bonds3

About 3-methyl-1-[3-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]pyrrole-2,5-dione

3-methyl-1-[3-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]pyrrole-2,5-dione (PubChem CID 177168186) has the molecular formula C16H16F3N3O2 and a molecular weight of 339.32 g/mol. Its IUPAC name is 3-methyl-1-[3-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-[3-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]pyrrole-2,5-dione
PubChem CID177168186
Molecular FormulaC16H16F3N3O2
Molecular Weight339.32 g/mol
Exact Mass339.12
IUPAC Name3-methyl-1-[3-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]pyrrole-2,5-dione
SMILESCC1=CC(=O)N(Nc2cc(N3CCCC3)cc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C16H16F3N3O2/c1-10-6-14(23)22(15(10)24)20-12-7-11(16(17,18)19)8-13(9-12)21-4-2-3-5-21/h6-9,20H,2-5H2,1H3
InChIKeySMNJKXRBOFSYAO-UHFFFAOYSA-N
XLogP2.95
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-[[6-pyrrolidin-1-yl-5-(trifluoromethyl)-2-pyridinyl]amino]pyrrole-2,5-dione
CID 177168127
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea
CID 23579420
1-[[4,5-bis(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione
CID 177167962
1-[3-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)phenyl]pyrrolidine
CID 168513619
4-methyl-N-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 169370241
4-methyl-3-(4-pyridin-3-yltriazol-1-yl)-N-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 58366546
N-(3-formamido-4-methylphenyl)-3-pyrrolidin-1-yl-5-(trifluoromethyl)benzamide
CID 130182759
2,4-dichloro-N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 44548692
N-(4-pyrrolidin-1-ylphenyl)-2-[3-(trifluoromethyl)anilino]acetamide
CID 37475260
4-[[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioylamino]benzamide
CID 18416442
4-methoxy-N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 44548694
1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-methylpiperidine-1-carbonyl)-4-piperidin-1-ylphenyl]urea
CID 5205098

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]pyrrole-2,5-dione?
The IUPAC name of 3-methyl-1-[3-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]pyrrole-2,5-dione (CID 177168186) is 3-methyl-1-[3-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]pyrrole-2,5-dione.
What is the SMILES notation for 3-methyl-1-[3-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]pyrrole-2,5-dione?
The canonical SMILES for 3-methyl-1-[3-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]pyrrole-2,5-dione is CC1=CC(=O)N(Nc2cc(N3CCCC3)cc(C(F)(F)F)c2)C1=O.
What is the InChIKey of 3-methyl-1-[3-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]pyrrole-2,5-dione?
The InChIKey is SMNJKXRBOFSYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O2/c1-10-6-14(23)22(15(10)24)20-12-7-11(16(17,18)19)8-13(9-12)21-4-2-3-5-21/h6-9,20H,2-5H2,1H3.
What are the key properties of 3-methyl-1-[3-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]pyrrole-2,5-dione?
3-methyl-1-[3-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]pyrrole-2,5-dione has a molecular weight of 339.32 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]pyrrole-2,5-dione is sourced from PubChem (CID 177168186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).