1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-phenylsulfanylpyrrolidine-2,5-dione

C17H13ClF3N3O2S — CID 5175730

IUPAC1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-phenylsulfanylpyrrolidine-2,5-dione
SMILESCN(c1ncc(C(F)(F)F)cc1Cl)N1C(=O)CC(Sc2ccccc2)C1=O
InChIInChI=1S/C17H13ClF3N3O2S/c1-23(15-12(18)7-10(9-22-15)17(19,20)21)24-14(25)8-13(16(24)26)27-11-5-3-2-4-6-11/h2-7,9,13H,8H2,1H3
InChIKeyKJZKAKYSODQUNU-UHFFFAOYSA-N
MW415.82 g/mol
LogP4.02
Rot. Bonds4

About 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-phenylsulfanylpyrrolidine-2,5-dione

1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-phenylsulfanylpyrrolidine-2,5-dione (PubChem CID 5175730) has the molecular formula C17H13ClF3N3O2S and a molecular weight of 415.82 g/mol. Its IUPAC name is 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-phenylsulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-phenylsulfanylpyrrolidine-2,5-dione
PubChem CID5175730
Molecular FormulaC17H13ClF3N3O2S
Molecular Weight415.82 g/mol
Exact Mass415.04
IUPAC Name1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-phenylsulfanylpyrrolidine-2,5-dione
SMILESCN(c1ncc(C(F)(F)F)cc1Cl)N1C(=O)CC(Sc2ccccc2)C1=O
InChIInChI=1S/C17H13ClF3N3O2S/c1-23(15-12(18)7-10(9-22-15)17(19,20)21)24-14(25)8-13(16(24)26)27-11-5-3-2-4-6-11/h2-7,9,13H,8H2,1H3
InChIKeyKJZKAKYSODQUNU-UHFFFAOYSA-N
XLogP4.02
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.82
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-acetyl-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2765328
3-chloro-N,N-dimethyl-5-(trifluoromethyl)pyridin-2-amine
CID 14933767
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-1-oxoisoquinoline-4-carboxamide
CID 3252409
ethyl 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate
CID 3820699
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-hydroxybenzoyl)-N-methylpiperazine-1-carboxamide
CID 166230829
(3S)-3-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylhydrazinyl]-3H-2-benzofuran-1-one
CID 6976639
1-benzyl-3-phenylsulfanylpyrrolidine-2,5-dione
CID 86231924
4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-N-methylcyclohexane-1,4-diamine
CID 79115291
1-benzyl-3-(4-chlorophenyl)sulfanyl-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 3787369
(3aS,6aS)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-[(3S)-1-(2,4-dichlorophenyl)-3-methyl-5-oxo-1,2,4-triazolidin-3-yl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6986453
3-chloro-N-(2-chlorocyclohexyl)-N-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 102637871
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyclopropylamino]acetic acid
CID 54945709

Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-phenylsulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-phenylsulfanylpyrrolidine-2,5-dione (CID 5175730) is 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-phenylsulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-phenylsulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-phenylsulfanylpyrrolidine-2,5-dione is CN(c1ncc(C(F)(F)F)cc1Cl)N1C(=O)CC(Sc2ccccc2)C1=O.
What is the InChIKey of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-phenylsulfanylpyrrolidine-2,5-dione?
The InChIKey is KJZKAKYSODQUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N3O2S/c1-23(15-12(18)7-10(9-22-15)17(19,20)21)24-14(25)8-13(16(24)26)27-11-5-3-2-4-6-11/h2-7,9,13H,8H2,1H3.
What are the key properties of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-phenylsulfanylpyrrolidine-2,5-dione?
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-phenylsulfanylpyrrolidine-2,5-dione has a molecular weight of 415.82 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-phenylsulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 5175730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).